3-[[di(propan-2-yl)amino]-[1-[2-[3-(ethylamino)-2,7-dimethyl-6-oxoxanthen-9-yl]benzoyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile

C38H47N4O5P — CID 118347501

About 3-[[di(propan-2-yl)amino]-[1-[2-[3-(ethylamino)-2,7-dimethyl-6-oxoxanthen-9-yl]benzoyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile

3-[[di(propan-2-yl)amino]-[1-[2-[3-(ethylamino)-2,7-dimethyl-6-oxoxanthen-9-yl]benzoyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile (PubChem CID 118347501) has the molecular formula C38H47N4O5P and a molecular weight of 670.79 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-[1-[2-[3-(ethylamino)-2,7-dimethyl-6-oxoxanthen-9-yl]benzoyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[di(propan-2-yl)amino]-[1-[2-[3-(ethylamino)-2,7-dimethyl-6-oxoxanthen-9-yl]benzoyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile
• PubChem CID: 118347501
• Molecular Formula: C38H47N4O5P
• Molecular Weight: 670.79 g/mol
• Exact Mass: 670.33
• IUPAC Name: 3-[[di(propan-2-yl)amino]-[1-[2-[3-(ethylamino)-2,7-dimethyl-6-oxoxanthen-9-yl]benzoyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile
• SMILES: CCNc1cc2oc3cc(=O)c(C)cc-3c(-c3ccccc3C(=O)N3CCC(OP(OCCC#N)N(C(C)C)C(C)C)CC3)c2cc1C
• InChI: InChI=1S/C38H47N4O5P/c1-8-40-33-22-35-31(20-26(33)6)37(32-21-27(7)34(43)23-36(32)46-35)29-12-9-10-13-30(29)38(44)41-17-14-28(15-18-41)47-48(45-19-11-16-39)42(24(2)3)25(4)5/h9-10,12-13,20-25,28,40H,8,11,14-15,17-19H2,1-7H3
• InChIKey: WQKIYJSDISRMPO-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 108.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.79
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[di(propan-2-yl)amino]-[1-[2-[3-(ethylamino)-2,7-dimethyl-6-oxoxanthen-9-yl]benzoyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[di(propan-2-yl)amino]-[1-[2-[3-(ethylamino)-2,7-dimethyl-6-oxoxanthen-9-yl]benzoyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile (CID 118347501) is 3-[[di(propan-2-yl)amino]-[1-[2-[3-(ethylamino)-2,7-dimethyl-6-oxoxanthen-9-yl]benzoyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[di(propan-2-yl)amino]-[1-[2-[3-(ethylamino)-2,7-dimethyl-6-oxoxanthen-9-yl]benzoyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[di(propan-2-yl)amino]-[1-[2-[3-(ethylamino)-2,7-dimethyl-6-oxoxanthen-9-yl]benzoyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile is CCNc1cc2oc3cc(=O)c(C)cc-3c(-c3ccccc3C(=O)N3CCC(OP(OCCC#N)N(C(C)C)C(C)C)CC3)c2cc1C.

What is the InChIKey of 3-[[di(propan-2-yl)amino]-[1-[2-[3-(ethylamino)-2,7-dimethyl-6-oxoxanthen-9-yl]benzoyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile?

The InChIKey is WQKIYJSDISRMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N4O5P/c1-8-40-33-22-35-31(20-26(33)6)37(32-21-27(7)34(43)23-36(32)46-35)29-12-9-10-13-30(29)38(44)41-17-14-28(15-18-41)47-48(45-19-11-16-39)42(24(2)3)25(4)5/h9-10,12-13,20-25,28,40H,8,11,14-15,17-19H2,1-7H3.

What are the key properties of 3-[[di(propan-2-yl)amino]-[1-[2-[3-(ethylamino)-2,7-dimethyl-6-oxoxanthen-9-yl]benzoyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile?

3-[[di(propan-2-yl)amino]-[1-[2-[3-(ethylamino)-2,7-dimethyl-6-oxoxanthen-9-yl]benzoyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile has a molecular weight of 670.79 g/mol, XLogP of 8.51, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[di(propan-2-yl)amino]-[1-[2-[3-(ethylamino)-2,7-dimethyl-6-oxoxanthen-9-yl]benzoyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile is sourced from PubChem (CID 118347501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).