(3R,4S,6R,7R,8S,8aS)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide

C64H57N7O9 — CID 6731975

IUPAC(3R,4S,6R,7R,8S,8aS)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)[C@@H]1[C@H]3C(=O)O[C@H](c4ccccc4)[C@H](c4ccccc4)N3[C@H](c3ccccc3OCCO)[C@@]13C(=O)N(C(=O)N[C@H](C)c1ccccc1)c1ccc(C#CCn4nnc5ccccc54)cc13)CC2
InChIInChI=1S/C64H57N7O9/c1-40(42-19-7-4-8-20-42)65-63(76)70-50-30-29-41(18-17-32-69-51-27-15-14-26-49(51)66-67-69)36-48(50)64(62(70)75)55(60(73)68-33-31-45-37-53(77-2)54(78-3)38-46(45)39-68)57-61(74)80-58(44-23-11-6-12-24-44)56(43-21-9-5-10-22-43)71(57)59(64)47-25-13-16-28-52(47)79-35-34-72/h4-16,19-30,36-38,40,55-59,72H,31-35,39H2,1-3H3,(H,65,76)/t40-,55+,56+,57+,58-,59-,64+/m1/s1
InChIKeyZWTDMGJJXJRFQX-AOUYBJOCSA-N
MW1068.20 g/mol
LogP8.59
Rot. Bonds12

About (3R,4S,6R,7R,8S,8aS)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide

(3R,4S,6R,7R,8S,8aS)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide (PubChem CID 6731975) has the molecular formula C64H57N7O9 and a molecular weight of 1068.20 g/mol. Its IUPAC name is (3R,4S,6R,7R,8S,8aS)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide.

Molecular Properties

Compound Name(3R,4S,6R,7R,8S,8aS)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide
PubChem CID6731975
Molecular FormulaC64H57N7O9
Molecular Weight1068.20 g/mol
Exact Mass1067.42
IUPAC Name(3R,4S,6R,7R,8S,8aS)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)[C@@H]1[C@H]3C(=O)O[C@H](c4ccccc4)[C@H](c4ccccc4)N3[C@H](c3ccccc3OCCO)[C@@]13C(=O)N(C(=O)N[C@H](C)c1ccccc1)c1ccc(C#CCn4nnc5ccccc54)cc13)CC2
InChIInChI=1S/C64H57N7O9/c1-40(42-19-7-4-8-20-42)65-63(76)70-50-30-29-41(18-17-32-69-51-27-15-14-26-49(51)66-67-69)36-48(50)64(62(70)75)55(60(73)68-33-31-45-37-53(77-2)54(78-3)38-46(45)39-68)57-61(74)80-58(44-23-11-6-12-24-44)56(43-21-9-5-10-22-43)71(57)59(64)47-25-13-16-28-52(47)79-35-34-72/h4-16,19-30,36-38,40,55-59,72H,31-35,39H2,1-3H3,(H,65,76)/t40-,55+,56+,57+,58-,59-,64+/m1/s1
InChIKeyZWTDMGJJXJRFQX-AOUYBJOCSA-N
XLogP8.59
TPSA177.89 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001068.20
LogP ≤ 58.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3R,4S,6R,7R,8S,8aS)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R,7R,8S,8aS)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide?
The IUPAC name of (3R,4S,6R,7R,8S,8aS)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide (CID 6731975) is (3R,4S,6R,7R,8S,8aS)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide.
What is the SMILES notation for (3R,4S,6R,7R,8S,8aS)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide?
The canonical SMILES for (3R,4S,6R,7R,8S,8aS)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide is COc1cc2c(cc1OC)CN(C(=O)[C@@H]1[C@H]3C(=O)O[C@H](c4ccccc4)[C@H](c4ccccc4)N3[C@H](c3ccccc3OCCO)[C@@]13C(=O)N(C(=O)N[C@H](C)c1ccccc1)c1ccc(C#CCn4nnc5ccccc54)cc13)CC2.
What is the InChIKey of (3R,4S,6R,7R,8S,8aS)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide?
The InChIKey is ZWTDMGJJXJRFQX-AOUYBJOCSA-N. The full InChI is InChI=1S/C64H57N7O9/c1-40(42-19-7-4-8-20-42)65-63(76)70-50-30-29-41(18-17-32-69-51-27-15-14-26-49(51)66-67-69)36-48(50)64(62(70)75)55(60(73)68-33-31-45-37-53(77-2)54(78-3)38-46(45)39-68)57-61(74)80-58(44-23-11-6-12-24-44)56(43-21-9-5-10-22-43)71(57)59(64)47-25-13-16-28-52(47)79-35-34-72/h4-16,19-30,36-38,40,55-59,72H,31-35,39H2,1-3H3,(H,65,76)/t40-,55+,56+,57+,58-,59-,64+/m1/s1.
What are the key properties of (3R,4S,6R,7R,8S,8aS)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide?
(3R,4S,6R,7R,8S,8aS)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide has a molecular weight of 1068.20 g/mol, XLogP of 8.59, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R,7R,8S,8aS)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide is sourced from PubChem (CID 6731975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).