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

C47H47N5O6 — CID 71695710

IUPACN-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[6-[(3S)-3-(1,4-oxazepan-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]4CN4CCCOCC4)OCO5)n4c3CCCC4)c3ccc(O)cc3)ccc21
InChIInChI=1S/C47H47N5O6/c1-48-19-16-32-24-35(12-15-41(32)48)52(34-10-13-37(53)14-11-34)47(55)40-25-43(50-18-5-4-9-42(40)50)38-26-44-45(58-30-57-44)27-39(38)46(54)51-28-33-8-3-2-7-31(33)23-36(51)29-49-17-6-21-56-22-20-49/h2-3,7-8,10-16,19,24-27,36,53H,4-6,9,17-18,20-23,28-30H2,1H3/t36-/m0/s1
InChIKeyWMDZCJKVPOJIDF-BHVANESWSA-N
MW777.92 g/mol
LogP7.69
Rot. Bonds7

About N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[6-[(3S)-3-(1,4-oxazepan-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-methylindol-5-yl)-3-[6-[(3S)-3-(1,4-oxazepan-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 71695710) 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-(1,4-oxazepan-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-methylindol-5-yl)-3-[6-[(3S)-3-(1,4-oxazepan-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
PubChem CID71695710
Molecular FormulaC47H47N5O6
Molecular Weight777.92 g/mol
Exact Mass777.35
IUPAC NameN-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[6-[(3S)-3-(1,4-oxazepan-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]4CN4CCCOCC4)OCO5)n4c3CCCC4)c3ccc(O)cc3)ccc21
InChIInChI=1S/C47H47N5O6/c1-48-19-16-32-24-35(12-15-41(32)48)52(34-10-13-37(53)14-11-34)47(55)40-25-43(50-18-5-4-9-42(40)50)38-26-44-45(58-30-57-44)27-39(38)46(54)51-28-33-8-3-2-7-31(33)23-36(51)29-49-17-6-21-56-22-20-49/h2-3,7-8,10-16,19,24-27,36,53H,4-6,9,17-18,20-23,28-30H2,1H3/t36-/m0/s1
InChIKeyWMDZCJKVPOJIDF-BHVANESWSA-N
XLogP7.69
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 ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[6-[(3S)-3-(1,4-oxazepan-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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Related Compounds

S-55746
CID 71654876
3-[6-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 155543367
15,16-Dimethoxy-11,19-bis(2-morpholin-4-ylethyl)-5,7-dioxa-11,19-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-20-one
CID 162650735
US9120791, Example 10
CID 71695645
US9120791, Example 15
CID 71695712
US9120791, Example 16
CID 71695714
US9120791, Example 17
CID 71695778
US9120791, Example 40
CID 71695788
US9120791, Example 35
CID 71695846
US9120791, Example 76
CID 71695964
US9120791, Example 32
CID 71696030
US9120791, Example 87
CID 71696166

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[6-[(3S)-3-(1,4-oxazepan-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-methylindol-5-yl)-3-[6-[(3S)-3-(1,4-oxazepan-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 71695710) is N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[6-[(3S)-3-(1,4-oxazepan-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-methylindol-5-yl)-3-[6-[(3S)-3-(1,4-oxazepan-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-methylindol-5-yl)-3-[6-[(3S)-3-(1,4-oxazepan-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]4CN4CCCOCC4)OCO5)n4c3CCCC4)c3ccc(O)cc3)ccc21.
What is the InChIKey of N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[6-[(3S)-3-(1,4-oxazepan-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The InChIKey is WMDZCJKVPOJIDF-BHVANESWSA-N. The full InChI is InChI=1S/C47H47N5O6/c1-48-19-16-32-24-35(12-15-41(32)48)52(34-10-13-37(53)14-11-34)47(55)40-25-43(50-18-5-4-9-42(40)50)38-26-44-45(58-30-57-44)27-39(38)46(54)51-28-33-8-3-2-7-31(33)23-36(51)29-49-17-6-21-56-22-20-49/h2-3,7-8,10-16,19,24-27,36,53H,4-6,9,17-18,20-23,28-30H2,1H3/t36-/m0/s1.
What are the key properties of N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[6-[(3S)-3-(1,4-oxazepan-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-methylindol-5-yl)-3-[6-[(3S)-3-(1,4-oxazepan-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 777.92 g/mol, XLogP of 7.69, 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-(1,4-oxazepan-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 71695710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).