(3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione

C51H50N4O5 — CID 6729702

IUPAC(3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
SMILESCN(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)N2CCCCCCC2)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccc(O)cc1)Cc1ccccc1
InChIInChI=1S/C51H50N4O5/c1-53(34-36-17-8-5-9-18-36)30-16-19-35-24-29-42-41(33-35)51(50(59)52-42)43(48(57)54-31-14-3-2-4-15-32-54)45-49(58)60-46(38-22-12-7-13-23-38)44(37-20-10-6-11-21-37)55(45)47(51)39-25-27-40(56)28-26-39/h5-13,17-18,20-29,33,43-47,56H,2-4,14-15,30-32,34H2,1H3,(H,52,59)/t43-,44-,45-,46+,47+,51-/m0/s1
InChIKeyPBTNHBYXXJRCNS-KIBNOENRSA-N
MW798.98 g/mol
LogP7.94
Rot. Bonds7

About (3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione

(3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione (PubChem CID 6729702) has the molecular formula C51H50N4O5 and a molecular weight of 798.98 g/mol. Its IUPAC name is (3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione.

Molecular Properties

Compound Name(3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
PubChem CID6729702
Molecular FormulaC51H50N4O5
Molecular Weight798.98 g/mol
Exact Mass798.38
IUPAC Name(3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
SMILESCN(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)N2CCCCCCC2)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccc(O)cc1)Cc1ccccc1
InChIInChI=1S/C51H50N4O5/c1-53(34-36-17-8-5-9-18-36)30-16-19-35-24-29-42-41(33-35)51(50(59)52-42)43(48(57)54-31-14-3-2-4-15-32-54)45-49(58)60-46(38-22-12-7-13-23-38)44(37-20-10-6-11-21-37)55(45)47(51)39-25-27-40(56)28-26-39/h5-13,17-18,20-29,33,43-47,56H,2-4,14-15,30-32,34H2,1H3,(H,52,59)/t43-,44-,45-,46+,47+,51-/m0/s1
InChIKeyPBTNHBYXXJRCNS-KIBNOENRSA-N
XLogP7.94
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.98
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione?
The IUPAC name of (3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione (CID 6729702) is (3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione.
What is the SMILES notation for (3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione?
The canonical SMILES for (3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione is CN(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)N2CCCCCCC2)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccc(O)cc1)Cc1ccccc1.
What is the InChIKey of (3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione?
The InChIKey is PBTNHBYXXJRCNS-KIBNOENRSA-N. The full InChI is InChI=1S/C51H50N4O5/c1-53(34-36-17-8-5-9-18-36)30-16-19-35-24-29-42-41(33-35)51(50(59)52-42)43(48(57)54-31-14-3-2-4-15-32-54)45-49(58)60-46(38-22-12-7-13-23-38)44(37-20-10-6-11-21-37)55(45)47(51)39-25-27-40(56)28-26-39/h5-13,17-18,20-29,33,43-47,56H,2-4,14-15,30-32,34H2,1H3,(H,52,59)/t43-,44-,45-,46+,47+,51-/m0/s1.
What are the key properties of (3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione?
(3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione has a molecular weight of 798.98 g/mol, XLogP of 7.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione is sourced from PubChem (CID 6729702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).