2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-cyclohexyl-6-propan-2-ylpiperidin-4-yl)amino]-1,3-diazinane-5-carboxamide

C24H47N7O — CID 162462869

IUPAC2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-cyclohexyl-6-propan-2-ylpiperidin-4-yl)amino]-1,3-diazinane-5-carboxamide
SMILESCC(C)C1CC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)CC(C2CCCCC2)N1
InChIInChI=1S/C24H47N7O/c1-15(2)20-11-18(12-21(29-20)16-7-4-3-5-8-16)28-23-19(22(26)32)13-27-24(30-23)31-10-6-9-17(25)14-31/h15-21,23-24,27-30H,3-14,25H2,1-2H3,(H2,26,32)/t17-,18?,19?,20?,21?,23?,24?/m0/s1
InChIKeyLPONIBDXLRRMKP-ZSVSCGPFSA-N
MW449.69 g/mol
LogP0.63
Rot. Bonds6

About 2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-cyclohexyl-6-propan-2-ylpiperidin-4-yl)amino]-1,3-diazinane-5-carboxamide

2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-cyclohexyl-6-propan-2-ylpiperidin-4-yl)amino]-1,3-diazinane-5-carboxamide (PubChem CID 162462869) has the molecular formula C24H47N7O and a molecular weight of 449.69 g/mol. Its IUPAC name is 2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-cyclohexyl-6-propan-2-ylpiperidin-4-yl)amino]-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-cyclohexyl-6-propan-2-ylpiperidin-4-yl)amino]-1,3-diazinane-5-carboxamide
PubChem CID162462869
Molecular FormulaC24H47N7O
Molecular Weight449.69 g/mol
Exact Mass449.38
IUPAC Name2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-cyclohexyl-6-propan-2-ylpiperidin-4-yl)amino]-1,3-diazinane-5-carboxamide
SMILESCC(C)C1CC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)CC(C2CCCCC2)N1
InChIInChI=1S/C24H47N7O/c1-15(2)20-11-18(12-21(29-20)16-7-4-3-5-8-16)28-23-19(22(26)32)13-27-24(30-23)31-10-6-9-17(25)14-31/h15-21,23-24,27-30H,3-14,25H2,1-2H3,(H2,26,32)/t17-,18?,19?,20?,21?,23?,24?/m0/s1
InChIKeyLPONIBDXLRRMKP-ZSVSCGPFSA-N
XLogP0.63
TPSA120.47 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.69
LogP ≤ 50.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-cyclohexyl-6-propan-2-ylpiperidin-4-yl)amino]-1,3-diazinane-5-carboxamide?
The IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-cyclohexyl-6-propan-2-ylpiperidin-4-yl)amino]-1,3-diazinane-5-carboxamide (CID 162462869) is 2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-cyclohexyl-6-propan-2-ylpiperidin-4-yl)amino]-1,3-diazinane-5-carboxamide.
What is the SMILES notation for 2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-cyclohexyl-6-propan-2-ylpiperidin-4-yl)amino]-1,3-diazinane-5-carboxamide?
The canonical SMILES for 2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-cyclohexyl-6-propan-2-ylpiperidin-4-yl)amino]-1,3-diazinane-5-carboxamide is CC(C)C1CC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)CC(C2CCCCC2)N1.
What is the InChIKey of 2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-cyclohexyl-6-propan-2-ylpiperidin-4-yl)amino]-1,3-diazinane-5-carboxamide?
The InChIKey is LPONIBDXLRRMKP-ZSVSCGPFSA-N. The full InChI is InChI=1S/C24H47N7O/c1-15(2)20-11-18(12-21(29-20)16-7-4-3-5-8-16)28-23-19(22(26)32)13-27-24(30-23)31-10-6-9-17(25)14-31/h15-21,23-24,27-30H,3-14,25H2,1-2H3,(H2,26,32)/t17-,18?,19?,20?,21?,23?,24?/m0/s1.
What are the key properties of 2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-cyclohexyl-6-propan-2-ylpiperidin-4-yl)amino]-1,3-diazinane-5-carboxamide?
2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-cyclohexyl-6-propan-2-ylpiperidin-4-yl)amino]-1,3-diazinane-5-carboxamide has a molecular weight of 449.69 g/mol, XLogP of 0.63, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-cyclohexyl-6-propan-2-ylpiperidin-4-yl)amino]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 162462869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).