(3R,3'R,4'S,6'R,8'S,8'aS)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide

C40H35N5O6 — CID 6729656

About (3R,3'R,4'S,6'R,8'S,8'aS)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide

(3R,3'R,4'S,6'R,8'S,8'aS)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide (PubChem CID 6729656) has the molecular formula C40H35N5O6 and a molecular weight of 681.75 g/mol. Its IUPAC name is (3R,3'R,4'S,6'R,8'S,8'aS)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide.

Molecular Properties

• Compound Name: (3R,3'R,4'S,6'R,8'S,8'aS)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide
• PubChem CID: 6729656
• Molecular Formula: C40H35N5O6
• Molecular Weight: 681.75 g/mol
• Exact Mass: 681.26
• IUPAC Name: (3R,3'R,4'S,6'R,8'S,8'aS)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide
• SMILES: C=CCNC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(O)cc2)[C@@]12C(=O)Nc1ccc(C#CCNC(N)=O)cc12
• InChI: InChI=1S/C40H35N5O6/c1-2-21-42-36(47)31-33-37(48)51-34(26-13-7-4-8-14-26)32(25-11-5-3-6-12-25)45(33)35(27-16-18-28(46)19-17-27)40(31)29-23-24(10-9-22-43-39(41)50)15-20-30(29)44-38(40)49/h2-8,11-20,23,31-35,46H,1,21-22H2,(H,42,47)(H,44,49)(H3,41,43,50)/t31-,32-,33-,34+,35+,40-/m0/s1
• InChIKey: KUVDFIRBOLNAHP-TZYUBCMKSA-N
• XLogP: 3.99
• TPSA: 163.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.75
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,3'R,4'S,6'R,8'S,8'aS)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?

The IUPAC name of (3R,3'R,4'S,6'R,8'S,8'aS)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide (CID 6729656) is (3R,3'R,4'S,6'R,8'S,8'aS)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide.

What is the SMILES notation for (3R,3'R,4'S,6'R,8'S,8'aS)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?

The canonical SMILES for (3R,3'R,4'S,6'R,8'S,8'aS)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide is C=CCNC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(O)cc2)[C@@]12C(=O)Nc1ccc(C#CCNC(N)=O)cc12.

What is the InChIKey of (3R,3'R,4'S,6'R,8'S,8'aS)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?

The InChIKey is KUVDFIRBOLNAHP-TZYUBCMKSA-N. The full InChI is InChI=1S/C40H35N5O6/c1-2-21-42-36(47)31-33-37(48)51-34(26-13-7-4-8-14-26)32(25-11-5-3-6-12-25)45(33)35(27-16-18-28(46)19-17-27)40(31)29-23-24(10-9-22-43-39(41)50)15-20-30(29)44-38(40)49/h2-8,11-20,23,31-35,46H,1,21-22H2,(H,42,47)(H,44,49)(H3,41,43,50)/t31-,32-,33-,34+,35+,40-/m0/s1.

What are the key properties of (3R,3'R,4'S,6'R,8'S,8'aS)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?

(3R,3'R,4'S,6'R,8'S,8'aS)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide has a molecular weight of 681.75 g/mol, XLogP of 3.99, 7 rotatable bonds, 5 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)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide is sourced from PubChem (CID 6729656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).