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

C23H44N6O2 — CID 162462837

IUPAC2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-cyclohexyl-4-methoxycyclohexyl)amino]-1,3-diazinane-5-carboxamide
SMILESCOC1CCC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)CC1C1CCCCC1
InChIInChI=1S/C23H44N6O2/c1-31-20-10-9-17(12-18(20)15-6-3-2-4-7-15)27-22-19(21(25)30)13-26-23(28-22)29-11-5-8-16(24)14-29/h15-20,22-23,26-28H,2-14,24H2,1H3,(H2,25,30)/t16-,17?,18?,19?,20?,22?,23?/m0/s1
InChIKeyPWBYQODZYINWJX-SATILHMASA-N
MW436.65 g/mol
LogP0.67
Rot. Bonds6

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

2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-cyclohexyl-4-methoxycyclohexyl)amino]-1,3-diazinane-5-carboxamide (PubChem CID 162462837) has the molecular formula C23H44N6O2 and a molecular weight of 436.65 g/mol. Its IUPAC name is 2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-cyclohexyl-4-methoxycyclohexyl)amino]-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-cyclohexyl-4-methoxycyclohexyl)amino]-1,3-diazinane-5-carboxamide
PubChem CID162462837
Molecular FormulaC23H44N6O2
Molecular Weight436.65 g/mol
Exact Mass436.35
IUPAC Name2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-cyclohexyl-4-methoxycyclohexyl)amino]-1,3-diazinane-5-carboxamide
SMILESCOC1CCC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)CC1C1CCCCC1
InChIInChI=1S/C23H44N6O2/c1-31-20-10-9-17(12-18(20)15-6-3-2-4-7-15)27-22-19(21(25)30)13-26-23(28-22)29-11-5-8-16(24)14-29/h15-20,22-23,26-28H,2-14,24H2,1H3,(H2,25,30)/t16-,17?,18?,19?,20?,22?,23?/m0/s1
InChIKeyPWBYQODZYINWJX-SATILHMASA-N
XLogP0.67
TPSA117.67 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.65
LogP ≤ 50.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-cyclohexyl-4-methoxycyclohexyl)amino]-1,3-diazinane-5-carboxamide?
The IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-cyclohexyl-4-methoxycyclohexyl)amino]-1,3-diazinane-5-carboxamide (CID 162462837) is 2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-cyclohexyl-4-methoxycyclohexyl)amino]-1,3-diazinane-5-carboxamide.
What is the SMILES notation for 2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-cyclohexyl-4-methoxycyclohexyl)amino]-1,3-diazinane-5-carboxamide?
The canonical SMILES for 2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-cyclohexyl-4-methoxycyclohexyl)amino]-1,3-diazinane-5-carboxamide is COC1CCC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)CC1C1CCCCC1.
What is the InChIKey of 2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-cyclohexyl-4-methoxycyclohexyl)amino]-1,3-diazinane-5-carboxamide?
The InChIKey is PWBYQODZYINWJX-SATILHMASA-N. The full InChI is InChI=1S/C23H44N6O2/c1-31-20-10-9-17(12-18(20)15-6-3-2-4-7-15)27-22-19(21(25)30)13-26-23(28-22)29-11-5-8-16(24)14-29/h15-20,22-23,26-28H,2-14,24H2,1H3,(H2,25,30)/t16-,17?,18?,19?,20?,22?,23?/m0/s1.
What are the key properties of 2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-cyclohexyl-4-methoxycyclohexyl)amino]-1,3-diazinane-5-carboxamide?
2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-cyclohexyl-4-methoxycyclohexyl)amino]-1,3-diazinane-5-carboxamide has a molecular weight of 436.65 g/mol, XLogP of 0.67, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-cyclohexyl-4-methoxycyclohexyl)amino]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 162462837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).