1-[3-[3-[1-[2-[[[1-[3-[(5S)-3-[2-(3,5-dichlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carbonyl]amino]methyl]-3-bicyclo[3.1.0]hexa-1,5-dienyl]-3-(4-fluorophenoxy)propan-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide

C70H77Cl2FN8O6 — CID 143502685

IUPAC1-[3-[3-[1-[2-[[[1-[3-[(5S)-3-[2-(3,5-dichlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carbonyl]amino]methyl]-3-bicyclo[3.1.0]hexa-1,5-dienyl]-3-(4-fluorophenoxy)propan-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCC3=C4C=C4CC3CC(COc3ccc(F)cc3)N3CC4CCC(C3)N4CCCn3cc(C(=O)NCc4ccccc4C)c4cccc(OC)c43)cn(CCCN3C4CC[C@H]3CN(CC(=O)c3cc(Cl)cc(Cl)c3)C4)c12
InChIInChI=1S/C70H77Cl2FN8O6/c1-44-10-4-5-11-45(44)34-74-69(83)62-40-77(67-58(62)12-6-14-65(67)85-2)25-9-27-81-54-20-21-55(81)39-79(38-54)56(43-87-57-22-16-51(73)17-23-57)31-46-28-47-32-60(47)61(46)35-75-70(84)63-41-78(68-59(63)13-7-15-66(68)86-3)24-8-26-80-52-18-19-53(80)37-76(36-52)42-64(82)48-29-49(71)33-50(72)30-48/h4-7,10-17,22-23,29-30,32-33,40-41,46,52-56H,8-9,18-21,24-28,31,34-39,42-43H2,1-3H3,(H,74,83)(H,75,84)/t46?,52-,53?,54?,55?,56?/m0/s1
InChIKeyDBKDVQHPCVBISH-RYIMVMQESA-N
MW1216.34 g/mol
LogP11.78
Rot. Bonds25

About 1-[3-[3-[1-[2-[[[1-[3-[(5S)-3-[2-(3,5-dichlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carbonyl]amino]methyl]-3-bicyclo[3.1.0]hexa-1,5-dienyl]-3-(4-fluorophenoxy)propan-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide

1-[3-[3-[1-[2-[[[1-[3-[(5S)-3-[2-(3,5-dichlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carbonyl]amino]methyl]-3-bicyclo[3.1.0]hexa-1,5-dienyl]-3-(4-fluorophenoxy)propan-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide (PubChem CID 143502685) has the molecular formula C70H77Cl2FN8O6 and a molecular weight of 1216.34 g/mol. Its IUPAC name is 1-[3-[3-[1-[2-[[[1-[3-[(5S)-3-[2-(3,5-dichlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carbonyl]amino]methyl]-3-bicyclo[3.1.0]hexa-1,5-dienyl]-3-(4-fluorophenoxy)propan-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[3-[1-[2-[[[1-[3-[(5S)-3-[2-(3,5-dichlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carbonyl]amino]methyl]-3-bicyclo[3.1.0]hexa-1,5-dienyl]-3-(4-fluorophenoxy)propan-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide
PubChem CID143502685
Molecular FormulaC70H77Cl2FN8O6
Molecular Weight1216.34 g/mol
Exact Mass1214.53
IUPAC Name1-[3-[3-[1-[2-[[[1-[3-[(5S)-3-[2-(3,5-dichlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carbonyl]amino]methyl]-3-bicyclo[3.1.0]hexa-1,5-dienyl]-3-(4-fluorophenoxy)propan-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCC3=C4C=C4CC3CC(COc3ccc(F)cc3)N3CC4CCC(C3)N4CCCn3cc(C(=O)NCc4ccccc4C)c4cccc(OC)c43)cn(CCCN3C4CC[C@H]3CN(CC(=O)c3cc(Cl)cc(Cl)c3)C4)c12
InChIInChI=1S/C70H77Cl2FN8O6/c1-44-10-4-5-11-45(44)34-74-69(83)62-40-77(67-58(62)12-6-14-65(67)85-2)25-9-27-81-54-20-21-55(81)39-79(38-54)56(43-87-57-22-16-51(73)17-23-57)31-46-28-47-32-60(47)61(46)35-75-70(84)63-41-78(68-59(63)13-7-15-66(68)86-3)24-8-26-80-52-18-19-53(80)37-76(36-52)42-64(82)48-29-49(71)33-50(72)30-48/h4-7,10-17,22-23,29-30,32-33,40-41,46,52-56H,8-9,18-21,24-28,31,34-39,42-43H2,1-3H3,(H,74,83)(H,75,84)/t46?,52-,53?,54?,55?,56?/m0/s1
InChIKeyDBKDVQHPCVBISH-RYIMVMQESA-N
XLogP11.78
TPSA125.78 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001216.34
LogP ≤ 511.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[3-[3-[1-[2-[[[1-[3-[(5S)-3-[2-(3,5-dichlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carbonyl]amino]methyl]-3-bicyclo[3.1.0]hexa-1,5-dienyl]-3-(4-fluorophenoxy)propan-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide with MolForge

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Related Compounds

1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide
CID 58967593
N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide
CID 58967613
1-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide
CID 58967664
N-[(3,4-dichlorophenyl)methyl]-1-[3-[5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-7-methoxyindole-3-carboxamide
CID 58967670
N-[(3-chlorophenyl)methyl]-1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carboxamide
CID 58967737
N-[(3,4-dichlorophenyl)methyl]-1-[3-[5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide
CID 58967749
N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-7-methoxyindole-3-carboxamide
CID 58967761
N-[(3,4-dichlorophenyl)methyl]-1-[3-[3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide
CID 58967847
1-[3-[3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide
CID 58967914
N-[(3,4-dichlorophenyl)methyl]-1-[3-[3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carboxamide
CID 58967961
1-[3-[(1R,5S)-3-[2-(3-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide
CID 58968012
1-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide
CID 58968064

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[1-[2-[[[1-[3-[(5S)-3-[2-(3,5-dichlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carbonyl]amino]methyl]-3-bicyclo[3.1.0]hexa-1,5-dienyl]-3-(4-fluorophenoxy)propan-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide?
The IUPAC name of 1-[3-[3-[1-[2-[[[1-[3-[(5S)-3-[2-(3,5-dichlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carbonyl]amino]methyl]-3-bicyclo[3.1.0]hexa-1,5-dienyl]-3-(4-fluorophenoxy)propan-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide (CID 143502685) is 1-[3-[3-[1-[2-[[[1-[3-[(5S)-3-[2-(3,5-dichlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carbonyl]amino]methyl]-3-bicyclo[3.1.0]hexa-1,5-dienyl]-3-(4-fluorophenoxy)propan-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide.
What is the SMILES notation for 1-[3-[3-[1-[2-[[[1-[3-[(5S)-3-[2-(3,5-dichlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carbonyl]amino]methyl]-3-bicyclo[3.1.0]hexa-1,5-dienyl]-3-(4-fluorophenoxy)propan-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide?
The canonical SMILES for 1-[3-[3-[1-[2-[[[1-[3-[(5S)-3-[2-(3,5-dichlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carbonyl]amino]methyl]-3-bicyclo[3.1.0]hexa-1,5-dienyl]-3-(4-fluorophenoxy)propan-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide is COc1cccc2c(C(=O)NCC3=C4C=C4CC3CC(COc3ccc(F)cc3)N3CC4CCC(C3)N4CCCn3cc(C(=O)NCc4ccccc4C)c4cccc(OC)c43)cn(CCCN3C4CC[C@H]3CN(CC(=O)c3cc(Cl)cc(Cl)c3)C4)c12.
What is the InChIKey of 1-[3-[3-[1-[2-[[[1-[3-[(5S)-3-[2-(3,5-dichlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carbonyl]amino]methyl]-3-bicyclo[3.1.0]hexa-1,5-dienyl]-3-(4-fluorophenoxy)propan-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide?
The InChIKey is DBKDVQHPCVBISH-RYIMVMQESA-N. The full InChI is InChI=1S/C70H77Cl2FN8O6/c1-44-10-4-5-11-45(44)34-74-69(83)62-40-77(67-58(62)12-6-14-65(67)85-2)25-9-27-81-54-20-21-55(81)39-79(38-54)56(43-87-57-22-16-51(73)17-23-57)31-46-28-47-32-60(47)61(46)35-75-70(84)63-41-78(68-59(63)13-7-15-66(68)86-3)24-8-26-80-52-18-19-53(80)37-76(36-52)42-64(82)48-29-49(71)33-50(72)30-48/h4-7,10-17,22-23,29-30,32-33,40-41,46,52-56H,8-9,18-21,24-28,31,34-39,42-43H2,1-3H3,(H,74,83)(H,75,84)/t46?,52-,53?,54?,55?,56?/m0/s1.
What are the key properties of 1-[3-[3-[1-[2-[[[1-[3-[(5S)-3-[2-(3,5-dichlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carbonyl]amino]methyl]-3-bicyclo[3.1.0]hexa-1,5-dienyl]-3-(4-fluorophenoxy)propan-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide?
1-[3-[3-[1-[2-[[[1-[3-[(5S)-3-[2-(3,5-dichlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carbonyl]amino]methyl]-3-bicyclo[3.1.0]hexa-1,5-dienyl]-3-(4-fluorophenoxy)propan-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide has a molecular weight of 1216.34 g/mol, XLogP of 11.78, 25 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[1-[2-[[[1-[3-[(5S)-3-[2-(3,5-dichlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carbonyl]amino]methyl]-3-bicyclo[3.1.0]hexa-1,5-dienyl]-3-(4-fluorophenoxy)propan-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide is sourced from PubChem (CID 143502685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).