N-(4-hydroxyphenyl)-N-(1-methyl-2,3-dihydroindol-5-yl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide

C46H47N5O6 — CID 71696618

IUPACN-(4-hydroxyphenyl)-N-(1-methyl-2,3-dihydroindol-5-yl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCN1CCc2cc(N(C(=O)c3cc(-c4cc5c(cc4C(=O)N4Cc6ccccc6C[C@H]4CN4CCOCC4)OCO5)n4c3CCCC4)c3ccc(O)cc3)ccc21
InChIInChI=1S/C46H47N5O6/c1-47-17-15-31-23-34(11-14-40(31)47)51(33-9-12-36(52)13-10-33)46(54)39-24-42(49-16-5-4-8-41(39)49)37-25-43-44(57-29-56-43)26-38(37)45(53)50-27-32-7-3-2-6-30(32)22-35(50)28-48-18-20-55-21-19-48/h2-3,6-7,9-14,23-26,35,52H,4-5,8,15-22,27-29H2,1H3/t35-/m0/s1
InChIKeyGWXNKGZEVOSDJS-DHUJRADRSA-N
MW765.91 g/mol
LogP6.80
Rot. Bonds7

About N-(4-hydroxyphenyl)-N-(1-methyl-2,3-dihydroindol-5-yl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide

N-(4-hydroxyphenyl)-N-(1-methyl-2,3-dihydroindol-5-yl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 71696618) has the molecular formula C46H47N5O6 and a molecular weight of 765.91 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-N-(1-methyl-2,3-dihydroindol-5-yl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-N-(1-methyl-2,3-dihydroindol-5-yl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
PubChem CID71696618
Molecular FormulaC46H47N5O6
Molecular Weight765.91 g/mol
Exact Mass765.35
IUPAC NameN-(4-hydroxyphenyl)-N-(1-methyl-2,3-dihydroindol-5-yl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCN1CCc2cc(N(C(=O)c3cc(-c4cc5c(cc4C(=O)N4Cc6ccccc6C[C@H]4CN4CCOCC4)OCO5)n4c3CCCC4)c3ccc(O)cc3)ccc21
InChIInChI=1S/C46H47N5O6/c1-47-17-15-31-23-34(11-14-40(31)47)51(33-9-12-36(52)13-10-33)46(54)39-24-42(49-16-5-4-8-41(39)49)37-25-43-44(57-29-56-43)26-38(37)45(53)50-27-32-7-3-2-6-30(32)22-35(50)28-48-18-20-55-21-19-48/h2-3,6-7,9-14,23-26,35,52H,4-5,8,15-22,27-29H2,1H3/t35-/m0/s1
InChIKeyGWXNKGZEVOSDJS-DHUJRADRSA-N
XLogP6.80
TPSA99.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.91
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-(4-hydroxyphenyl)-N-(1-methyl-2,3-dihydroindol-5-yl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-N-(1-methyl-2,3-dihydroindol-5-yl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The IUPAC name of N-(4-hydroxyphenyl)-N-(1-methyl-2,3-dihydroindol-5-yl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 71696618) is N-(4-hydroxyphenyl)-N-(1-methyl-2,3-dihydroindol-5-yl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-N-(1-methyl-2,3-dihydroindol-5-yl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The canonical SMILES for N-(4-hydroxyphenyl)-N-(1-methyl-2,3-dihydroindol-5-yl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is CN1CCc2cc(N(C(=O)c3cc(-c4cc5c(cc4C(=O)N4Cc6ccccc6C[C@H]4CN4CCOCC4)OCO5)n4c3CCCC4)c3ccc(O)cc3)ccc21.
What is the InChIKey of N-(4-hydroxyphenyl)-N-(1-methyl-2,3-dihydroindol-5-yl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The InChIKey is GWXNKGZEVOSDJS-DHUJRADRSA-N. The full InChI is InChI=1S/C46H47N5O6/c1-47-17-15-31-23-34(11-14-40(31)47)51(33-9-12-36(52)13-10-33)46(54)39-24-42(49-16-5-4-8-41(39)49)37-25-43-44(57-29-56-43)26-38(37)45(53)50-27-32-7-3-2-6-30(32)22-35(50)28-48-18-20-55-21-19-48/h2-3,6-7,9-14,23-26,35,52H,4-5,8,15-22,27-29H2,1H3/t35-/m0/s1.
What are the key properties of N-(4-hydroxyphenyl)-N-(1-methyl-2,3-dihydroindol-5-yl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
N-(4-hydroxyphenyl)-N-(1-methyl-2,3-dihydroindol-5-yl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 765.91 g/mol, XLogP of 6.80, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-N-(1-methyl-2,3-dihydroindol-5-yl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 71696618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).