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

C48H49N5O6 — CID 71696158

IUPAC3-[2,2-dideuterio-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1,5-benzodioxepin-8-yl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILES[2H]C1([2H])CCOc2cc(C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)c(-c3cc(C(=O)N(c4ccc(O)cc4)c4ccc5c(ccn5C)c4)c4n3CCCC4)cc2O1
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/i21D2
InChIKeyACIACBPEMFMEKC-FDUMFOQXSA-N
MW793.96 g/mol
LogP7.73
Rot. Bonds7

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

3-[2,2-dideuterio-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1,5-benzodioxepin-8-yl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 71696158) has the molecular formula C48H49N5O6 and a molecular weight of 793.96 g/mol. Its IUPAC name is 3-[2,2-dideuterio-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1,5-benzodioxepin-8-yl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

Compound Name3-[2,2-dideuterio-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1,5-benzodioxepin-8-yl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
PubChem CID71696158
Molecular FormulaC48H49N5O6
Molecular Weight793.96 g/mol
Exact Mass793.38
IUPAC Name3-[2,2-dideuterio-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1,5-benzodioxepin-8-yl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILES[2H]C1([2H])CCOc2cc(C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)c(-c3cc(C(=O)N(c4ccc(O)cc4)c4ccc5c(ccn5C)c4)c4n3CCCC4)cc2O1
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/i21D2
InChIKeyACIACBPEMFMEKC-FDUMFOQXSA-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 ≤ 500793.96
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,2-dideuterio-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1,5-benzodioxepin-8-yl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The IUPAC name of 3-[2,2-dideuterio-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1,5-benzodioxepin-8-yl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 71696158) is 3-[2,2-dideuterio-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1,5-benzodioxepin-8-yl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide.
What is the SMILES notation for 3-[2,2-dideuterio-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1,5-benzodioxepin-8-yl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The canonical SMILES for 3-[2,2-dideuterio-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1,5-benzodioxepin-8-yl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide is [2H]C1([2H])CCOc2cc(C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)c(-c3cc(C(=O)N(c4ccc(O)cc4)c4ccc5c(ccn5C)c4)c4n3CCCC4)cc2O1.
What is the InChIKey of 3-[2,2-dideuterio-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1,5-benzodioxepin-8-yl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The InChIKey is ACIACBPEMFMEKC-FDUMFOQXSA-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/i21D2.
What are the key properties of 3-[2,2-dideuterio-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1,5-benzodioxepin-8-yl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?
3-[2,2-dideuterio-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1,5-benzodioxepin-8-yl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 793.96 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 3-[2,2-dideuterio-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1,5-benzodioxepin-8-yl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 71696158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).