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

C26H47N7O — CID 162462881

IUPAC2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-cyanopropan-2-yl)-5-cyclohexylcyclohexyl]amino]-1,3-diazinane-5-carboxamide
SMILESCC(C)(C#N)C1CC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)CC(C2CCCCC2)C1
InChIInChI=1S/C26H47N7O/c1-26(2,16-27)19-11-18(17-7-4-3-5-8-17)12-21(13-19)31-24-22(23(29)34)14-30-25(32-24)33-10-6-9-20(28)15-33/h17-22,24-25,30-32H,3-15,28H2,1-2H3,(H2,29,34)/t18?,19?,20-,21?,22?,24?,25?/m0/s1
InChIKeyHAAIJCJGECKYQG-MHMFRIRHSA-N
MW473.71 g/mol
LogP1.82
Rot. Bonds6

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

2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-cyanopropan-2-yl)-5-cyclohexylcyclohexyl]amino]-1,3-diazinane-5-carboxamide (PubChem CID 162462881) has the molecular formula C26H47N7O and a molecular weight of 473.71 g/mol. Its IUPAC name is 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-cyanopropan-2-yl)-5-cyclohexylcyclohexyl]amino]-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-cyanopropan-2-yl)-5-cyclohexylcyclohexyl]amino]-1,3-diazinane-5-carboxamide
PubChem CID162462881
Molecular FormulaC26H47N7O
Molecular Weight473.71 g/mol
Exact Mass473.38
IUPAC Name2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-cyanopropan-2-yl)-5-cyclohexylcyclohexyl]amino]-1,3-diazinane-5-carboxamide
SMILESCC(C)(C#N)C1CC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)CC(C2CCCCC2)C1
InChIInChI=1S/C26H47N7O/c1-26(2,16-27)19-11-18(17-7-4-3-5-8-17)12-21(13-19)31-24-22(23(29)34)14-30-25(32-24)33-10-6-9-20(28)15-33/h17-22,24-25,30-32H,3-15,28H2,1-2H3,(H2,29,34)/t18?,19?,20-,21?,22?,24?,25?/m0/s1
InChIKeyHAAIJCJGECKYQG-MHMFRIRHSA-N
XLogP1.82
TPSA132.23 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.71
LogP ≤ 51.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-cyanopropan-2-yl)-5-cyclohexylcyclohexyl]amino]-1,3-diazinane-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-cyanopropan-2-yl)-5-cyclohexylcyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-cyanopropan-2-yl)-5-cyclohexylcyclohexyl]amino]-1,3-diazinane-5-carboxamide (CID 162462881) is 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-cyanopropan-2-yl)-5-cyclohexylcyclohexyl]amino]-1,3-diazinane-5-carboxamide.
What is the SMILES notation for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-cyanopropan-2-yl)-5-cyclohexylcyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The canonical SMILES for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-cyanopropan-2-yl)-5-cyclohexylcyclohexyl]amino]-1,3-diazinane-5-carboxamide is CC(C)(C#N)C1CC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)CC(C2CCCCC2)C1.
What is the InChIKey of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-cyanopropan-2-yl)-5-cyclohexylcyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The InChIKey is HAAIJCJGECKYQG-MHMFRIRHSA-N. The full InChI is InChI=1S/C26H47N7O/c1-26(2,16-27)19-11-18(17-7-4-3-5-8-17)12-21(13-19)31-24-22(23(29)34)14-30-25(32-24)33-10-6-9-20(28)15-33/h17-22,24-25,30-32H,3-15,28H2,1-2H3,(H2,29,34)/t18?,19?,20-,21?,22?,24?,25?/m0/s1.
What are the key properties of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-cyanopropan-2-yl)-5-cyclohexylcyclohexyl]amino]-1,3-diazinane-5-carboxamide?
2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-cyanopropan-2-yl)-5-cyclohexylcyclohexyl]amino]-1,3-diazinane-5-carboxamide has a molecular weight of 473.71 g/mol, XLogP of 1.82, 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-(2-cyanopropan-2-yl)-5-cyclohexylcyclohexyl]amino]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 162462881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).