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

C23H44N6O — CID 162462849

IUPAC2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-methylcyclohexyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
SMILESCC1CCCCC1C1CCCC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)C1
InChIInChI=1S/C23H44N6O/c1-15-6-2-3-10-19(15)16-7-4-9-18(12-16)27-22-20(21(25)30)13-26-23(28-22)29-11-5-8-17(24)14-29/h15-20,22-23,26-28H,2-14,24H2,1H3,(H2,25,30)/t15?,16?,17-,18?,19?,20?,22?,23?/m0/s1
InChIKeyPGZXWPHIVCMFPO-SDUBBTLISA-N
MW420.65 g/mol
LogP1.29
Rot. Bonds5

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

2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-methylcyclohexyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide (PubChem CID 162462849) has the molecular formula C23H44N6O and a molecular weight of 420.65 g/mol. Its IUPAC name is 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-methylcyclohexyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-methylcyclohexyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
PubChem CID162462849
Molecular FormulaC23H44N6O
Molecular Weight420.65 g/mol
Exact Mass420.36
IUPAC Name2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-methylcyclohexyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
SMILESCC1CCCCC1C1CCCC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)C1
InChIInChI=1S/C23H44N6O/c1-15-6-2-3-10-19(15)16-7-4-9-18(12-16)27-22-20(21(25)30)13-26-23(28-22)29-11-5-8-17(24)14-29/h15-20,22-23,26-28H,2-14,24H2,1H3,(H2,25,30)/t15?,16?,17-,18?,19?,20?,22?,23?/m0/s1
InChIKeyPGZXWPHIVCMFPO-SDUBBTLISA-N
XLogP1.29
TPSA108.44 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.65
LogP ≤ 51.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-methylcyclohexyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-methylcyclohexyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide (CID 162462849) is 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-methylcyclohexyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide.
What is the SMILES notation for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-methylcyclohexyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The canonical SMILES for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-methylcyclohexyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide is CC1CCCCC1C1CCCC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)C1.
What is the InChIKey of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-methylcyclohexyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The InChIKey is PGZXWPHIVCMFPO-SDUBBTLISA-N. The full InChI is InChI=1S/C23H44N6O/c1-15-6-2-3-10-19(15)16-7-4-9-18(12-16)27-22-20(21(25)30)13-26-23(28-22)29-11-5-8-17(24)14-29/h15-20,22-23,26-28H,2-14,24H2,1H3,(H2,25,30)/t15?,16?,17-,18?,19?,20?,22?,23?/m0/s1.
What are the key properties of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-methylcyclohexyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-methylcyclohexyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide has a molecular weight of 420.65 g/mol, XLogP of 1.29, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-methylcyclohexyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 162462849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).