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

C22H40N6O — CID 162462859

IUPAC2-[(3S)-3-aminopiperidin-1-yl]-4-[(3,5-dicyclopropylcyclohexyl)amino]-1,3-diazinane-5-carboxamide
SMILESNC(=O)C1CNC(N2CCC[C@H](N)C2)NC1NC1CC(C2CC2)CC(C2CC2)C1
InChIInChI=1S/C22H40N6O/c23-17-2-1-7-28(12-17)22-25-11-19(20(24)29)21(27-22)26-18-9-15(13-3-4-13)8-16(10-18)14-5-6-14/h13-19,21-22,25-27H,1-12,23H2,(H2,24,29)/t15?,16?,17-,18?,19?,21?,22?/m0/s1
InChIKeyNNJWDKNNVPVBKX-DRVDAXMPSA-N
MW404.60 g/mol
LogP0.51
Rot. Bonds6

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

2-[(3S)-3-aminopiperidin-1-yl]-4-[(3,5-dicyclopropylcyclohexyl)amino]-1,3-diazinane-5-carboxamide (PubChem CID 162462859) has the molecular formula C22H40N6O and a molecular weight of 404.60 g/mol. Its IUPAC name is 2-[(3S)-3-aminopiperidin-1-yl]-4-[(3,5-dicyclopropylcyclohexyl)amino]-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-aminopiperidin-1-yl]-4-[(3,5-dicyclopropylcyclohexyl)amino]-1,3-diazinane-5-carboxamide
PubChem CID162462859
Molecular FormulaC22H40N6O
Molecular Weight404.60 g/mol
Exact Mass404.33
IUPAC Name2-[(3S)-3-aminopiperidin-1-yl]-4-[(3,5-dicyclopropylcyclohexyl)amino]-1,3-diazinane-5-carboxamide
SMILESNC(=O)C1CNC(N2CCC[C@H](N)C2)NC1NC1CC(C2CC2)CC(C2CC2)C1
InChIInChI=1S/C22H40N6O/c23-17-2-1-7-28(12-17)22-25-11-19(20(24)29)21(27-22)26-18-9-15(13-3-4-13)8-16(10-18)14-5-6-14/h13-19,21-22,25-27H,1-12,23H2,(H2,24,29)/t15?,16?,17-,18?,19?,21?,22?/m0/s1
InChIKeyNNJWDKNNVPVBKX-DRVDAXMPSA-N
XLogP0.51
TPSA108.44 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 50.51
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-[(3,5-dicyclopropylcyclohexyl)amino]-1,3-diazinane-5-carboxamide?
The IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[(3,5-dicyclopropylcyclohexyl)amino]-1,3-diazinane-5-carboxamide (CID 162462859) is 2-[(3S)-3-aminopiperidin-1-yl]-4-[(3,5-dicyclopropylcyclohexyl)amino]-1,3-diazinane-5-carboxamide.
What is the SMILES notation for 2-[(3S)-3-aminopiperidin-1-yl]-4-[(3,5-dicyclopropylcyclohexyl)amino]-1,3-diazinane-5-carboxamide?
The canonical SMILES for 2-[(3S)-3-aminopiperidin-1-yl]-4-[(3,5-dicyclopropylcyclohexyl)amino]-1,3-diazinane-5-carboxamide is NC(=O)C1CNC(N2CCC[C@H](N)C2)NC1NC1CC(C2CC2)CC(C2CC2)C1.
What is the InChIKey of 2-[(3S)-3-aminopiperidin-1-yl]-4-[(3,5-dicyclopropylcyclohexyl)amino]-1,3-diazinane-5-carboxamide?
The InChIKey is NNJWDKNNVPVBKX-DRVDAXMPSA-N. The full InChI is InChI=1S/C22H40N6O/c23-17-2-1-7-28(12-17)22-25-11-19(20(24)29)21(27-22)26-18-9-15(13-3-4-13)8-16(10-18)14-5-6-14/h13-19,21-22,25-27H,1-12,23H2,(H2,24,29)/t15?,16?,17-,18?,19?,21?,22?/m0/s1.
What are the key properties of 2-[(3S)-3-aminopiperidin-1-yl]-4-[(3,5-dicyclopropylcyclohexyl)amino]-1,3-diazinane-5-carboxamide?
2-[(3S)-3-aminopiperidin-1-yl]-4-[(3,5-dicyclopropylcyclohexyl)amino]-1,3-diazinane-5-carboxamide has a molecular weight of 404.60 g/mol, XLogP of 0.51, 6 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-[(3,5-dicyclopropylcyclohexyl)amino]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 162462859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).