(3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-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

C42H39N5O7 — CID 6729040

About (3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-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

(3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-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 6729040) has the molecular formula C42H39N5O7 and a molecular weight of 725.80 g/mol. Its IUPAC name is (3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-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: (3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-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: 6729040
• Molecular Formula: C42H39N5O7
• Molecular Weight: 725.80 g/mol
• Exact Mass: 725.28
• IUPAC Name: (3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-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(OCCO)cc2)[C@]12C(=O)Nc1ccc(C#CCNC(N)=O)cc12
• InChI: InChI=1S/C42H39N5O7/c1-2-21-44-38(49)33-35-39(50)54-36(28-13-7-4-8-14-28)34(27-11-5-3-6-12-27)47(35)37(29-16-18-30(19-17-29)53-24-23-48)42(33)31-25-26(10-9-22-45-41(43)52)15-20-32(31)46-40(42)51/h2-8,11-20,25,33-37,48H,1,21-24H2,(H,44,49)(H,46,51)(H3,43,45,52)/t33-,34-,35-,36+,37+,42-/m1/s1
• InChIKey: BIYGIVFQXZZINW-GRIBLKTHSA-N
• XLogP: 3.65
• TPSA: 172.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	725.80
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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 (3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-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 (3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-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 6729040) is (3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-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 (3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-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 (3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-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(OCCO)cc2)[C@]12C(=O)Nc1ccc(C#CCNC(N)=O)cc12.

What is the InChIKey of (3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-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 BIYGIVFQXZZINW-GRIBLKTHSA-N. The full InChI is InChI=1S/C42H39N5O7/c1-2-21-44-38(49)33-35-39(50)54-36(28-13-7-4-8-14-28)34(27-11-5-3-6-12-27)47(35)37(29-16-18-30(19-17-29)53-24-23-48)42(33)31-25-26(10-9-22-45-41(43)52)15-20-32(31)46-40(42)51/h2-8,11-20,25,33-37,48H,1,21-24H2,(H,44,49)(H,46,51)(H3,43,45,52)/t33-,34-,35-,36+,37+,42-/m1/s1.

What are the key properties of (3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-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?

(3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-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 725.80 g/mol, XLogP of 3.65, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-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 6729040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).