(3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-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

C58H60N4O7 — CID 6732147

IUPAC(3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-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
SMILESC[C@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#CC4(O)CCCCCC4)ccc31)[C@H](C(=O)N1CCCCCCC1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(O)cc1)c1ccccc1
InChIInChI=1S/C58H60N4O7/c1-39(41-20-10-7-11-21-41)59-56(67)61-47-31-26-40(32-35-57(68)33-16-3-4-17-34-57)38-46(47)58(55(61)66)48(53(64)60-36-18-5-2-6-19-37-60)50-54(65)69-51(43-24-14-9-15-25-43)49(42-22-12-8-13-23-42)62(50)52(58)44-27-29-45(63)30-28-44/h7-15,20-31,38-39,48-52,63,68H,2-6,16-19,33-34,36-37H2,1H3,(H,59,67)/t39-,48+,49+,50+,51-,52-,58+/m1/s1
InChIKeyVMKYMMQIYNXDHY-HRJBOPSZSA-N
MW925.14 g/mol
LogP9.76
Rot. Bonds6

About (3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-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)-8-(azocane-1-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-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 6732147) has the molecular formula C58H60N4O7 and a molecular weight of 925.14 g/mol. Its IUPAC name is (3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-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)-8-(azocane-1-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-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 CID6732147
Molecular FormulaC58H60N4O7
Molecular Weight925.14 g/mol
Exact Mass924.45
IUPAC Name(3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-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
SMILESC[C@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#CC4(O)CCCCCC4)ccc31)[C@H](C(=O)N1CCCCCCC1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(O)cc1)c1ccccc1
InChIInChI=1S/C58H60N4O7/c1-39(41-20-10-7-11-21-41)59-56(67)61-47-31-26-40(32-35-57(68)33-16-3-4-17-34-57)38-46(47)58(55(61)66)48(53(64)60-36-18-5-2-6-19-37-60)50-54(65)69-51(43-24-14-9-15-25-43)49(42-22-12-8-13-23-42)62(50)52(58)44-27-29-45(63)30-28-44/h7-15,20-31,38-39,48-52,63,68H,2-6,16-19,33-34,36-37H2,1H3,(H,59,67)/t39-,48+,49+,50+,51-,52-,58+/m1/s1
InChIKeyVMKYMMQIYNXDHY-HRJBOPSZSA-N
XLogP9.76
TPSA139.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.14
LogP ≤ 59.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-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)-8-(azocane-1-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-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)-8-(azocane-1-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-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 6732147) is (3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-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)-8-(azocane-1-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-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)-8-(azocane-1-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-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 C[C@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#CC4(O)CCCCCC4)ccc31)[C@H](C(=O)N1CCCCCCC1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(O)cc1)c1ccccc1.
What is the InChIKey of (3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-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 VMKYMMQIYNXDHY-HRJBOPSZSA-N. The full InChI is InChI=1S/C58H60N4O7/c1-39(41-20-10-7-11-21-41)59-56(67)61-47-31-26-40(32-35-57(68)33-16-3-4-17-34-57)38-46(47)58(55(61)66)48(53(64)60-36-18-5-2-6-19-37-60)50-54(65)69-51(43-24-14-9-15-25-43)49(42-22-12-8-13-23-42)62(50)52(58)44-27-29-45(63)30-28-44/h7-15,20-31,38-39,48-52,63,68H,2-6,16-19,33-34,36-37H2,1H3,(H,59,67)/t39-,48+,49+,50+,51-,52-,58+/m1/s1.
What are the key properties of (3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-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)-8-(azocane-1-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-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 925.14 g/mol, XLogP of 9.76, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-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 6732147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).