3-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynylurea

C50H47N5O9 — CID 6729225

IUPAC3-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynylurea
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)Nc1ccc(C#CCNC(N)=O)cc13)CC2
InChIInChI=1S/C50H47N5O9/c1-61-39-27-33-21-23-54(29-34(33)28-40(39)62-2)46(57)41-43-47(58)64-44(32-15-7-4-8-16-32)42(31-13-5-3-6-14-31)55(43)45(35-17-9-10-18-38(35)63-25-24-56)50(41)36-26-30(12-11-22-52-49(51)60)19-20-37(36)53-48(50)59/h3-10,13-20,26-28,41-45,56H,21-25,29H2,1-2H3,(H,53,59)(H3,51,52,60)/t41-,42-,43-,44+,45+,50-/m1/s1
InChIKeyVXKFSPWXQQHULM-MUHOADMWSA-N
MW861.95 g/mol
LogP4.95
Rot. Bonds10

About 3-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynylurea

3-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynylurea (PubChem CID 6729225) has the molecular formula C50H47N5O9 and a molecular weight of 861.95 g/mol. Its IUPAC name is 3-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynylurea.

Molecular Properties

Compound Name3-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynylurea
PubChem CID6729225
Molecular FormulaC50H47N5O9
Molecular Weight861.95 g/mol
Exact Mass861.34
IUPAC Name3-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynylurea
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)Nc1ccc(C#CCNC(N)=O)cc13)CC2
InChIInChI=1S/C50H47N5O9/c1-61-39-27-33-21-23-54(29-34(33)28-40(39)62-2)46(57)41-43-47(58)64-44(32-15-7-4-8-16-32)42(31-13-5-3-6-14-31)55(43)45(35-17-9-10-18-38(35)63-25-24-56)50(41)36-26-30(12-11-22-52-49(51)60)19-20-37(36)53-48(50)59/h3-10,13-20,26-28,41-45,56H,21-25,29H2,1-2H3,(H,53,59)(H3,51,52,60)/t41-,42-,43-,44+,45+,50-/m1/s1
InChIKeyVXKFSPWXQQHULM-MUHOADMWSA-N
XLogP4.95
TPSA181.99 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500861.95
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynylurea?
The IUPAC name of 3-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynylurea (CID 6729225) is 3-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynylurea.
What is the SMILES notation for 3-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynylurea?
The canonical SMILES for 3-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynylurea 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)Nc1ccc(C#CCNC(N)=O)cc13)CC2.
What is the InChIKey of 3-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynylurea?
The InChIKey is VXKFSPWXQQHULM-MUHOADMWSA-N. The full InChI is InChI=1S/C50H47N5O9/c1-61-39-27-33-21-23-54(29-34(33)28-40(39)62-2)46(57)41-43-47(58)64-44(32-15-7-4-8-16-32)42(31-13-5-3-6-14-31)55(43)45(35-17-9-10-18-38(35)63-25-24-56)50(41)36-26-30(12-11-22-52-49(51)60)19-20-37(36)53-48(50)59/h3-10,13-20,26-28,41-45,56H,21-25,29H2,1-2H3,(H,53,59)(H3,51,52,60)/t41-,42-,43-,44+,45+,50-/m1/s1.
What are the key properties of 3-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynylurea?
3-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynylurea has a molecular weight of 861.95 g/mol, XLogP of 4.95, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynylurea is sourced from PubChem (CID 6729225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).