(3aS,7aS)-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-1,3-dicyclohexyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-1,3-dicyclopentyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-2-oxo-1,3-di(pentan-3-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine

C78H128N12O4P4 — CID 159906675

About (3aS,7aS)-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-1,3-dicyclohexyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-1,3-dicyclopentyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-2-oxo-1,3-di(pentan-3-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine

(3aS,7aS)-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-1,3-dicyclohexyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-1,3-dicyclopentyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-2-oxo-1,3-di(pentan-3-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine (PubChem CID 159906675) has the molecular formula C78H128N12O4P4 and a molecular weight of 1421.86 g/mol. Its IUPAC name is (3aS,7aS)-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-1,3-dicyclohexyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-1,3-dicyclopentyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-2-oxo-1,3-di(pentan-3-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine.

Molecular Properties

• Compound Name: (3aS,7aS)-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-1,3-dicyclohexyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-1,3-dicyclopentyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-2-oxo-1,3-di(pentan-3-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine
• PubChem CID: 159906675
• Molecular Formula: C78H128N12O4P4
• Molecular Weight: 1421.86 g/mol
• Exact Mass: 1420.91
• IUPAC Name: (3aS,7aS)-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-1,3-dicyclohexyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-1,3-dicyclopentyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-2-oxo-1,3-di(pentan-3-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine
• SMILES: CCC(CC)N1[C@@H]2CCCC[C@H]2N(C(CC)CC)P1(N)=O.NP1(=O)N(C2CCCC2)[C@@H]2CCCC[C@H]2N1C1CCCC1.NP1(=O)N(C2CCCCC2)[C@@H]2CCCC[C@H]2N1C1CCCCC1.NP1(=O)N(Cc2cccc3ccccc23)[C@H]2CCCC[C@@H]2N1Cc1cccc2ccccc12
• InChI: InChI=1S/C28H30N3OP.C18H34N3OP.C16H30N3OP.C16H34N3OP/c29-33(32)30(19-23-13-7-11-21-9-1-3-15-25(21)23)27-17-5-6-18-28(27)31(33)20-24-14-8-12-22-10-2-4-16-26(22)24;19-23(22)20(15-9-3-1-4-10-15)17-13-7-8-14-18(17)21(23)16-11-5-2-6-12-16;17-21(20)18(13-7-1-2-8-13)15-11-5-6-12-16(15)19(21)14-9-3-4-10-14;1-5-13(6-2)18-15-11-9-10-12-16(15)19(21(18,17)20)14(7-3)8-4/h1-4,7-16,27-28H,5-6,17-20H2,(H2,29,32);15-18H,1-14H2,(H2,19,22);13-16H,1-12H2,(H2,17,20);13-16H,5-12H2,1-4H3,(H2,17,20)/t27-,28-;17-,18-;2*15-,16-/m0111/s1
• InChIKey: NWQWHGLYQVFUPU-IYRGDUIVSA-N
• XLogP: 19.56
• TPSA: 198.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1421.86
LogP ≤ 5	19.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-1,3-dicyclohexyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-1,3-dicyclopentyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-2-oxo-1,3-di(pentan-3-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine?

The IUPAC name of (3aS,7aS)-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-1,3-dicyclohexyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-1,3-dicyclopentyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-2-oxo-1,3-di(pentan-3-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine (CID 159906675) is (3aS,7aS)-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-1,3-dicyclohexyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-1,3-dicyclopentyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-2-oxo-1,3-di(pentan-3-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine.

What is the SMILES notation for (3aS,7aS)-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-1,3-dicyclohexyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-1,3-dicyclopentyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-2-oxo-1,3-di(pentan-3-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine?

The canonical SMILES for (3aS,7aS)-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-1,3-dicyclohexyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-1,3-dicyclopentyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-2-oxo-1,3-di(pentan-3-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine is CCC(CC)N1[C@@H]2CCCC[C@H]2N(C(CC)CC)P1(N)=O.NP1(=O)N(C2CCCC2)[C@@H]2CCCC[C@H]2N1C1CCCC1.NP1(=O)N(C2CCCCC2)[C@@H]2CCCC[C@H]2N1C1CCCCC1.NP1(=O)N(Cc2cccc3ccccc23)[C@H]2CCCC[C@@H]2N1Cc1cccc2ccccc12.

What is the InChIKey of (3aS,7aS)-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-1,3-dicyclohexyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-1,3-dicyclopentyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-2-oxo-1,3-di(pentan-3-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine?

The InChIKey is NWQWHGLYQVFUPU-IYRGDUIVSA-N. The full InChI is InChI=1S/C28H30N3OP.C18H34N3OP.C16H30N3OP.C16H34N3OP/c29-33(32)30(19-23-13-7-11-21-9-1-3-15-25(21)23)27-17-5-6-18-28(27)31(33)20-24-14-8-12-22-10-2-4-16-26(22)24;19-23(22)20(15-9-3-1-4-10-15)17-13-7-8-14-18(17)21(23)16-11-5-2-6-12-16;17-21(20)18(13-7-1-2-8-13)15-11-5-6-12-16(15)19(21)14-9-3-4-10-14;1-5-13(6-2)18-15-11-9-10-12-16(15)19(21(18,17)20)14(7-3)8-4/h1-4,7-16,27-28H,5-6,17-20H2,(H2,29,32);15-18H,1-14H2,(H2,19,22);13-16H,1-12H2,(H2,17,20);13-16H,5-12H2,1-4H3,(H2,17,20)/t27-,28-;17-,18-;2*15-,16-/m0111/s1.

What are the key properties of (3aS,7aS)-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-1,3-dicyclohexyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-1,3-dicyclopentyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-2-oxo-1,3-di(pentan-3-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine?

(3aS,7aS)-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-1,3-dicyclohexyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-1,3-dicyclopentyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-2-oxo-1,3-di(pentan-3-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine has a molecular weight of 1421.86 g/mol, XLogP of 19.56, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,7aS)-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-1,3-dicyclohexyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-1,3-dicyclopentyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-2-oxo-1,3-di(pentan-3-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine is sourced from PubChem (CID 159906675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).