2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-hydroxypropan-2-yl)-5-(2-methoxypropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide

C23H46N6O3 — CID 162462871

About 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-hydroxypropan-2-yl)-5-(2-methoxypropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide

2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-hydroxypropan-2-yl)-5-(2-methoxypropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide (PubChem CID 162462871) has the molecular formula C23H46N6O3 and a molecular weight of 454.66 g/mol. Its IUPAC name is 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-hydroxypropan-2-yl)-5-(2-methoxypropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-hydroxypropan-2-yl)-5-(2-methoxypropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
• PubChem CID: 162462871
• Molecular Formula: C23H46N6O3
• Molecular Weight: 454.66 g/mol
• Exact Mass: 454.36
• IUPAC Name: 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-hydroxypropan-2-yl)-5-(2-methoxypropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
• SMILES: COC(C)(C)C1CC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)CC(C(C)(C)O)C1
• InChI: InChI=1S/C23H46N6O3/c1-22(2,31)14-9-15(23(3,4)32-5)11-17(10-14)27-20-18(19(25)30)12-26-21(28-20)29-8-6-7-16(24)13-29/h14-18,20-21,26-28,31H,6-13,24H2,1-5H3,(H2,25,30)/t14?,15?,16-,17?,18?,20?,21?/m0/s1
• InChIKey: HNJPQSWLDSDEEA-IKZHNVCYSA-N
• XLogP: -0.12
• TPSA: 137.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.66
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-hydroxypropan-2-yl)-5-(2-methoxypropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?

The IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-hydroxypropan-2-yl)-5-(2-methoxypropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide (CID 162462871) is 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-hydroxypropan-2-yl)-5-(2-methoxypropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide.

What is the SMILES notation for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-hydroxypropan-2-yl)-5-(2-methoxypropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?

The canonical SMILES for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-hydroxypropan-2-yl)-5-(2-methoxypropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide is COC(C)(C)C1CC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)CC(C(C)(C)O)C1.

What is the InChIKey of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-hydroxypropan-2-yl)-5-(2-methoxypropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?

The InChIKey is HNJPQSWLDSDEEA-IKZHNVCYSA-N. The full InChI is InChI=1S/C23H46N6O3/c1-22(2,31)14-9-15(23(3,4)32-5)11-17(10-14)27-20-18(19(25)30)12-26-21(28-20)29-8-6-7-16(24)13-29/h14-18,20-21,26-28,31H,6-13,24H2,1-5H3,(H2,25,30)/t14?,15?,16-,17?,18?,20?,21?/m0/s1.

What are the key properties of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-hydroxypropan-2-yl)-5-(2-methoxypropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?

2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-hydroxypropan-2-yl)-5-(2-methoxypropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide has a molecular weight of 454.66 g/mol, XLogP of -0.12, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-hydroxypropan-2-yl)-5-(2-methoxypropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 162462871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).