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

C47H47N5O6 — CID 71695712

IUPACN-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[6-[(3S)-3-[[(3R)-3-methylmorpholin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESC[C@@H]1COCCN1C[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(c3ccc(O)cc3)c3ccc4c(ccn4C)c3)c3n1CCCC3)OCO2
InChIInChI=1S/C47H47N5O6/c1-30-28-56-20-19-49(30)27-36-21-31-7-3-4-8-33(31)26-51(36)46(54)39-25-45-44(57-29-58-45)24-38(39)43-23-40(42-9-5-6-17-50(42)43)47(55)52(34-10-13-37(53)14-11-34)35-12-15-41-32(22-35)16-18-48(41)2/h3-4,7-8,10-16,18,22-25,30,36,53H,5-6,9,17,19-21,26-29H2,1-2H3/t30-,36+/m1/s1
InChIKeyDXOJGKZHDBGBOL-GERKYKROSA-N
MW777.92 g/mol
LogP7.68
Rot. Bonds7

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

N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[6-[(3S)-3-[[(3R)-3-methylmorpholin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 71695712) has the molecular formula C47H47N5O6 and a molecular weight of 777.92 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[6-[(3S)-3-[[(3R)-3-methylmorpholin-4-yl]methyl]-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-methylindol-5-yl)-3-[6-[(3S)-3-[[(3R)-3-methylmorpholin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
PubChem CID71695712
Molecular FormulaC47H47N5O6
Molecular Weight777.92 g/mol
Exact Mass777.35
IUPAC NameN-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[6-[(3S)-3-[[(3R)-3-methylmorpholin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESC[C@@H]1COCCN1C[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(c3ccc(O)cc3)c3ccc4c(ccn4C)c3)c3n1CCCC3)OCO2
InChIInChI=1S/C47H47N5O6/c1-30-28-56-20-19-49(30)27-36-21-31-7-3-4-8-33(31)26-51(36)46(54)39-25-45-44(57-29-58-45)24-38(39)43-23-40(42-9-5-6-17-50(42)43)47(55)52(34-10-13-37(53)14-11-34)35-12-15-41-32(22-35)16-18-48(41)2/h3-4,7-8,10-16,18,22-25,30,36,53H,5-6,9,17,19-21,26-29H2,1-2H3/t30-,36+/m1/s1
InChIKeyDXOJGKZHDBGBOL-GERKYKROSA-N
XLogP7.68
TPSA101.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.92
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[6-[(3S)-3-[[(3R)-3-methylmorpholin-4-yl]methyl]-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-methylindol-5-yl)-3-[6-[(3S)-3-[[(3R)-3-methylmorpholin-4-yl]methyl]-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-methylindol-5-yl)-3-[6-[(3S)-3-[[(3R)-3-methylmorpholin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 71695712) is N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[6-[(3S)-3-[[(3R)-3-methylmorpholin-4-yl]methyl]-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-methylindol-5-yl)-3-[6-[(3S)-3-[[(3R)-3-methylmorpholin-4-yl]methyl]-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-methylindol-5-yl)-3-[6-[(3S)-3-[[(3R)-3-methylmorpholin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is C[C@@H]1COCCN1C[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(c3ccc(O)cc3)c3ccc4c(ccn4C)c3)c3n1CCCC3)OCO2.
What is the InChIKey of N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[6-[(3S)-3-[[(3R)-3-methylmorpholin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The InChIKey is DXOJGKZHDBGBOL-GERKYKROSA-N. The full InChI is InChI=1S/C47H47N5O6/c1-30-28-56-20-19-49(30)27-36-21-31-7-3-4-8-33(31)26-51(36)46(54)39-25-45-44(57-29-58-45)24-38(39)43-23-40(42-9-5-6-17-50(42)43)47(55)52(34-10-13-37(53)14-11-34)35-12-15-41-32(22-35)16-18-48(41)2/h3-4,7-8,10-16,18,22-25,30,36,53H,5-6,9,17,19-21,26-29H2,1-2H3/t30-,36+/m1/s1.
What are the key properties of N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[6-[(3S)-3-[[(3R)-3-methylmorpholin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[6-[(3S)-3-[[(3R)-3-methylmorpholin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 777.92 g/mol, XLogP of 7.68, 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-methylindol-5-yl)-3-[6-[(3S)-3-[[(3R)-3-methylmorpholin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 71695712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).