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

C47H47N5O6 — CID 71695846

IUPACN-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCn1ccc2cc(N(C(=O)c3cc(-c4cc5c(cc4C(=O)N4Cc6ccccc6C[C@H]4CN4CCOCC4)OCCO5)n4c3CCCC4)c3ccc(O)cc3)ccc21
InChIInChI=1S/C47H47N5O6/c1-48-17-15-32-25-35(11-14-41(32)48)52(34-9-12-37(53)13-10-34)47(55)40-26-43(50-16-5-4-8-42(40)50)38-27-44-45(58-23-22-57-44)28-39(38)46(54)51-29-33-7-3-2-6-31(33)24-36(51)30-49-18-20-56-21-19-49/h2-3,6-7,9-15,17,25-28,36,53H,4-5,8,16,18-24,29-30H2,1H3/t36-/m0/s1
InChIKeyVRKKVMZHPZHBGO-BHVANESWSA-N
MW777.92 g/mol
LogP7.34
Rot. Bonds7

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

N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 71695846) 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-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
PubChem CID71695846
Molecular FormulaC47H47N5O6
Molecular Weight777.92 g/mol
Exact Mass777.35
IUPAC NameN-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCn1ccc2cc(N(C(=O)c3cc(-c4cc5c(cc4C(=O)N4Cc6ccccc6C[C@H]4CN4CCOCC4)OCCO5)n4c3CCCC4)c3ccc(O)cc3)ccc21
InChIInChI=1S/C47H47N5O6/c1-48-17-15-32-25-35(11-14-41(32)48)52(34-9-12-37(53)13-10-34)47(55)40-26-43(50-16-5-4-8-42(40)50)38-27-44-45(58-23-22-57-44)28-39(38)46(54)51-29-33-7-3-2-6-31(33)24-36(51)30-49-18-20-56-21-19-49/h2-3,6-7,9-15,17,25-28,36,53H,4-5,8,16,18-24,29-30H2,1H3/t36-/m0/s1
InChIKeyVRKKVMZHPZHBGO-BHVANESWSA-N
XLogP7.34
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 ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The IUPAC name of N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 71695846) is N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-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-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The canonical SMILES for N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is Cn1ccc2cc(N(C(=O)c3cc(-c4cc5c(cc4C(=O)N4Cc6ccccc6C[C@H]4CN4CCOCC4)OCCO5)n4c3CCCC4)c3ccc(O)cc3)ccc21.
What is the InChIKey of N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The InChIKey is VRKKVMZHPZHBGO-BHVANESWSA-N. The full InChI is InChI=1S/C47H47N5O6/c1-48-17-15-32-25-35(11-14-41(32)48)52(34-9-12-37(53)13-10-34)47(55)40-26-43(50-16-5-4-8-42(40)50)38-27-44-45(58-23-22-57-44)28-39(38)46(54)51-29-33-7-3-2-6-31(33)24-36(51)30-49-18-20-56-21-19-49/h2-3,6-7,9-15,17,25-28,36,53H,4-5,8,16,18-24,29-30H2,1H3/t36-/m0/s1.
What are the key properties of N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 777.92 g/mol, XLogP of 7.34, 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-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 71695846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).