2-[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-[(3,5-ditert-butylcyclohexyl)amino]-1,3-diazinane-5-carboxamide

C24H49N7O — CID 162462836

IUPAC2-[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-[(3,5-ditert-butylcyclohexyl)amino]-1,3-diazinane-5-carboxamide
SMILESCC(C)(C)C1CC(NC2NC(N3C[C@H](N)C[C@H](N)C3)NCC2C(N)=O)CC(C(C)(C)C)C1
InChIInChI=1S/C24H49N7O/c1-23(2,3)14-7-15(24(4,5)6)9-18(8-14)29-21-19(20(27)32)11-28-22(30-21)31-12-16(25)10-17(26)13-31/h14-19,21-22,28-30H,7-13,25-26H2,1-6H3,(H2,27,32)/t14?,15?,16-,17+,18?,19?,21?,22?
InChIKeyPLSWGAHZTDHYFH-PMIYHRPUSA-N
MW451.70 g/mol
LogP0.72
Rot. Bonds4

About 2-[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-[(3,5-ditert-butylcyclohexyl)amino]-1,3-diazinane-5-carboxamide

2-[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-[(3,5-ditert-butylcyclohexyl)amino]-1,3-diazinane-5-carboxamide (PubChem CID 162462836) has the molecular formula C24H49N7O and a molecular weight of 451.70 g/mol. Its IUPAC name is 2-[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-[(3,5-ditert-butylcyclohexyl)amino]-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name2-[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-[(3,5-ditert-butylcyclohexyl)amino]-1,3-diazinane-5-carboxamide
PubChem CID162462836
Molecular FormulaC24H49N7O
Molecular Weight451.70 g/mol
Exact Mass451.40
IUPAC Name2-[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-[(3,5-ditert-butylcyclohexyl)amino]-1,3-diazinane-5-carboxamide
SMILESCC(C)(C)C1CC(NC2NC(N3C[C@H](N)C[C@H](N)C3)NCC2C(N)=O)CC(C(C)(C)C)C1
InChIInChI=1S/C24H49N7O/c1-23(2,3)14-7-15(24(4,5)6)9-18(8-14)29-21-19(20(27)32)11-28-22(30-21)31-12-16(25)10-17(26)13-31/h14-19,21-22,28-30H,7-13,25-26H2,1-6H3,(H2,27,32)/t14?,15?,16-,17+,18?,19?,21?,22?
InChIKeyPLSWGAHZTDHYFH-PMIYHRPUSA-N
XLogP0.72
TPSA134.46 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.70
LogP ≤ 50.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-aminopropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
CID 162462826
2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-(4,4-difluorocyclohexyl)-6-propan-2-ylpiperidin-4-yl]amino]-1,3-diazinane-5-carboxamide
CID 162462829
2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-cyclohexyl-4-fluorocyclohexyl)amino]-1,3-diazinane-5-carboxamide
CID 162462885
2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-fluoropropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
CID 162462889
2-[(3S)-3-aminopiperidin-1-yl]-4-[[4-fluoro-3,5-di(propan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
CID 162462891
2-[(3S)-3-aminopiperidin-1-yl]-4-[[3,5-bis(2-fluoropropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
CID 162462901
N-[3-(4-isopropyl-1-piperazinyl)-3-oxopropyl]-3-azaspiro[5.5]undecan-9-amine dihydrochloride
CID 56705049
2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-tert-butyl-5-(1-methoxypropyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
CID 147456582
2-[(3S)-3-aminopiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
CID 152915086
2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-tert-butyl-6-propan-2-ylpiperidin-4-yl)amino]-1,3-diazinane-5-carboxamide
CID 162462808
2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-tert-butylpiperidin-4-yl)amino]-1,3-diazinane-5-carboxamide
CID 162462809
2-[(3S)-3-aminopiperidin-1-yl]-4-[[4-cyano-3,5-di(propan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
CID 162462810

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-[(3,5-ditert-butylcyclohexyl)amino]-1,3-diazinane-5-carboxamide?
The IUPAC name of 2-[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-[(3,5-ditert-butylcyclohexyl)amino]-1,3-diazinane-5-carboxamide (CID 162462836) is 2-[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-[(3,5-ditert-butylcyclohexyl)amino]-1,3-diazinane-5-carboxamide.
What is the SMILES notation for 2-[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-[(3,5-ditert-butylcyclohexyl)amino]-1,3-diazinane-5-carboxamide?
The canonical SMILES for 2-[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-[(3,5-ditert-butylcyclohexyl)amino]-1,3-diazinane-5-carboxamide is CC(C)(C)C1CC(NC2NC(N3C[C@H](N)C[C@H](N)C3)NCC2C(N)=O)CC(C(C)(C)C)C1.
What is the InChIKey of 2-[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-[(3,5-ditert-butylcyclohexyl)amino]-1,3-diazinane-5-carboxamide?
The InChIKey is PLSWGAHZTDHYFH-PMIYHRPUSA-N. The full InChI is InChI=1S/C24H49N7O/c1-23(2,3)14-7-15(24(4,5)6)9-18(8-14)29-21-19(20(27)32)11-28-22(30-21)31-12-16(25)10-17(26)13-31/h14-19,21-22,28-30H,7-13,25-26H2,1-6H3,(H2,27,32)/t14?,15?,16-,17+,18?,19?,21?,22?.
What are the key properties of 2-[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-[(3,5-ditert-butylcyclohexyl)amino]-1,3-diazinane-5-carboxamide?
2-[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-[(3,5-ditert-butylcyclohexyl)amino]-1,3-diazinane-5-carboxamide has a molecular weight of 451.70 g/mol, XLogP of 0.72, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-[(3,5-ditert-butylcyclohexyl)amino]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 162462836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).