N-[(4S)-6-chloro-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]cyclohexane-1-carboxamide

C24H44ClN7O2 — CID 166578984

About N-[(4S)-6-chloro-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]cyclohexane-1-carboxamide

N-[(4S)-6-chloro-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]cyclohexane-1-carboxamide (PubChem CID 166578984) has the molecular formula C24H44ClN7O2 and a molecular weight of 498.12 g/mol. Its IUPAC name is N-[(4S)-6-chloro-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(4S)-6-chloro-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]cyclohexane-1-carboxamide
• PubChem CID: 166578984
• Molecular Formula: C24H44ClN7O2
• Molecular Weight: 498.12 g/mol
• Exact Mass: 497.32
• IUPAC Name: N-[(4S)-6-chloro-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]cyclohexane-1-carboxamide
• SMILES: CN1C(CNC2CCCC(C(=O)N[C@H]3CCOC4CCC(Cl)CC43)C2)NNC1C1CCNCN1
• InChI: InChI=1S/C24H44ClN7O2/c1-32-22(30-31-23(32)20-7-9-26-14-28-20)13-27-17-4-2-3-15(11-17)24(33)29-19-8-10-34-21-6-5-16(25)12-18(19)21/h15-23,26-28,30-31H,2-14H2,1H3,(H,29,33)/t15?,16?,17?,18?,19-,20?,21?,22?,23?/m0/s1
• InChIKey: QPXPCXMXKHLJAY-BDPNSPIQSA-N
• XLogP: 0.42
• TPSA: 101.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.12
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-6-chloro-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]cyclohexane-1-carboxamide?

The IUPAC name of N-[(4S)-6-chloro-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]cyclohexane-1-carboxamide (CID 166578984) is N-[(4S)-6-chloro-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]cyclohexane-1-carboxamide.

What is the SMILES notation for N-[(4S)-6-chloro-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]cyclohexane-1-carboxamide?

The canonical SMILES for N-[(4S)-6-chloro-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]cyclohexane-1-carboxamide is CN1C(CNC2CCCC(C(=O)N[C@H]3CCOC4CCC(Cl)CC43)C2)NNC1C1CCNCN1.

What is the InChIKey of N-[(4S)-6-chloro-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]cyclohexane-1-carboxamide?

The InChIKey is QPXPCXMXKHLJAY-BDPNSPIQSA-N. The full InChI is InChI=1S/C24H44ClN7O2/c1-32-22(30-31-23(32)20-7-9-26-14-28-20)13-27-17-4-2-3-15(11-17)24(33)29-19-8-10-34-21-6-5-16(25)12-18(19)21/h15-23,26-28,30-31H,2-14H2,1H3,(H,29,33)/t15?,16?,17?,18?,19-,20?,21?,22?,23?/m0/s1.

What are the key properties of N-[(4S)-6-chloro-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]cyclohexane-1-carboxamide?

N-[(4S)-6-chloro-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]cyclohexane-1-carboxamide has a molecular weight of 498.12 g/mol, XLogP of 0.42, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S)-6-chloro-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 166578984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).