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

C23H46N6O2 — CID 162462823

IUPAC2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-tert-butyl-5-(2-hydroxypropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
SMILESCC(C)(C)C1CC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)CC(C(C)(C)O)C1
InChIInChI=1S/C23H46N6O2/c1-22(2,3)14-9-15(23(4,5)31)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
InChIKeyWJFGFNZFPQVDJW-IKZHNVCYSA-N
MW438.66 g/mol
LogP0.50
Rot. Bonds5

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

2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-tert-butyl-5-(2-hydroxypropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide (PubChem CID 162462823) has the molecular formula C23H46N6O2 and a molecular weight of 438.66 g/mol. Its IUPAC name is 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-tert-butyl-5-(2-hydroxypropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-tert-butyl-5-(2-hydroxypropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
PubChem CID162462823
Molecular FormulaC23H46N6O2
Molecular Weight438.66 g/mol
Exact Mass438.37
IUPAC Name2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-tert-butyl-5-(2-hydroxypropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
SMILESCC(C)(C)C1CC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)CC(C(C)(C)O)C1
InChIInChI=1S/C23H46N6O2/c1-22(2,3)14-9-15(23(4,5)31)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
InChIKeyWJFGFNZFPQVDJW-IKZHNVCYSA-N
XLogP0.50
TPSA128.67 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.66
LogP ≤ 50.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-tert-butyl-5-(2-hydroxypropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-tert-butyl-5-(2-hydroxypropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-tert-butyl-5-(2-hydroxypropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide (CID 162462823) is 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-tert-butyl-5-(2-hydroxypropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide.
What is the SMILES notation for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-tert-butyl-5-(2-hydroxypropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The canonical SMILES for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-tert-butyl-5-(2-hydroxypropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide is CC(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-tert-butyl-5-(2-hydroxypropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The InChIKey is WJFGFNZFPQVDJW-IKZHNVCYSA-N. The full InChI is InChI=1S/C23H46N6O2/c1-22(2,3)14-9-15(23(4,5)31)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-tert-butyl-5-(2-hydroxypropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-tert-butyl-5-(2-hydroxypropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide has a molecular weight of 438.66 g/mol, XLogP of 0.50, 5 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-[[3-tert-butyl-5-(2-hydroxypropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 162462823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).