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

C48H49N5O6 — CID 71696030

IUPACN-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCn1ccc2cc(N(C(=O)c3cc(-c4cc5c(cc4C(=O)N4Cc6ccccc6C[C@H]4CN4CCOCC4)OCCCO5)n4c3CCCC4)c3ccc(O)cc3)ccc21
InChIInChI=1S/C48H49N5O6/c1-49-18-16-33-26-36(12-15-42(33)49)53(35-10-13-38(54)14-11-35)48(56)41-27-44(51-17-5-4-9-43(41)51)39-28-45-46(59-22-6-21-58-45)29-40(39)47(55)52-30-34-8-3-2-7-32(34)25-37(52)31-50-19-23-57-24-20-50/h2-3,7-8,10-16,18,26-29,37,54H,4-6,9,17,19-25,30-31H2,1H3/t37-/m0/s1
InChIKeyACIACBPEMFMEKC-QNGWXLTQSA-N
MW791.95 g/mol
LogP7.73
Rot. Bonds7

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

N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 71696030) has the molecular formula C48H49N5O6 and a molecular weight of 791.95 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
PubChem CID71696030
Molecular FormulaC48H49N5O6
Molecular Weight791.95 g/mol
Exact Mass791.37
IUPAC NameN-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCn1ccc2cc(N(C(=O)c3cc(-c4cc5c(cc4C(=O)N4Cc6ccccc6C[C@H]4CN4CCOCC4)OCCCO5)n4c3CCCC4)c3ccc(O)cc3)ccc21
InChIInChI=1S/C48H49N5O6/c1-49-18-16-33-26-36(12-15-42(33)49)53(35-10-13-38(54)14-11-35)48(56)41-27-44(51-17-5-4-9-43(41)51)39-28-45-46(59-22-6-21-58-45)29-40(39)47(55)52-30-34-8-3-2-7-32(34)25-37(52)31-50-19-23-57-24-20-50/h2-3,7-8,10-16,18,26-29,37,54H,4-6,9,17,19-25,30-31H2,1H3/t37-/m0/s1
InChIKeyACIACBPEMFMEKC-QNGWXLTQSA-N
XLogP7.73
TPSA101.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.95
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-2H-1,5-benzodioxepin-8-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
(4R)-N-[(2R)-1-[benzyl(methyl)amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide
CID 44306210
US9120791, Example 10
CID 71695645
US9120791, Example 14
CID 71695710
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 87
CID 71696166

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The IUPAC name of N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 71696030) is N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The canonical SMILES for N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is Cn1ccc2cc(N(C(=O)c3cc(-c4cc5c(cc4C(=O)N4Cc6ccccc6C[C@H]4CN4CCOCC4)OCCCO5)n4c3CCCC4)c3ccc(O)cc3)ccc21.
What is the InChIKey of N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The InChIKey is ACIACBPEMFMEKC-QNGWXLTQSA-N. The full InChI is InChI=1S/C48H49N5O6/c1-49-18-16-33-26-36(12-15-42(33)49)53(35-10-13-38(54)14-11-35)48(56)41-27-44(51-17-5-4-9-43(41)51)39-28-45-46(59-22-6-21-58-45)29-40(39)47(55)52-30-34-8-3-2-7-32(34)25-37(52)31-50-19-23-57-24-20-50/h2-3,7-8,10-16,18,26-29,37,54H,4-6,9,17,19-25,30-31H2,1H3/t37-/m0/s1.
What are the key properties of N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 791.95 g/mol, XLogP of 7.73, 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-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 71696030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).