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

C23H46N6O2 — CID 162462856

IUPAC2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-methoxypropan-2-yl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide
SMILESCOC(C)(C)C1CC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)CC(C(C)C)C1
InChIInChI=1S/C23H46N6O2/c1-14(2)15-9-16(23(3,4)31-5)11-18(10-15)27-21-19(20(25)30)12-26-22(28-21)29-8-6-7-17(24)13-29/h14-19,21-22,26-28H,6-13,24H2,1-5H3,(H2,25,30)/t15?,16?,17-,18?,19?,21?,22?/m0/s1
InChIKeyWCDBOWDGPVGQPN-DRVDAXMPSA-N
MW438.66 g/mol
LogP0.77
Rot. Bonds7

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

2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-methoxypropan-2-yl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide (PubChem CID 162462856) 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-(2-methoxypropan-2-yl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-methoxypropan-2-yl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide
PubChem CID162462856
Molecular FormulaC23H46N6O2
Molecular Weight438.66 g/mol
Exact Mass438.37
IUPAC Name2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-methoxypropan-2-yl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide
SMILESCOC(C)(C)C1CC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)CC(C(C)C)C1
InChIInChI=1S/C23H46N6O2/c1-14(2)15-9-16(23(3,4)31-5)11-18(10-15)27-21-19(20(25)30)12-26-22(28-21)29-8-6-7-17(24)13-29/h14-19,21-22,26-28H,6-13,24H2,1-5H3,(H2,25,30)/t15?,16?,17-,18?,19?,21?,22?/m0/s1
InChIKeyWCDBOWDGPVGQPN-DRVDAXMPSA-N
XLogP0.77
TPSA117.67 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.66
LogP ≤ 50.77
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-(2-methoxypropan-2-yl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-methoxypropan-2-yl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide (CID 162462856) is 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-methoxypropan-2-yl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide.
What is the SMILES notation for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-methoxypropan-2-yl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The canonical SMILES for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-methoxypropan-2-yl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide is COC(C)(C)C1CC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)CC(C(C)C)C1.
What is the InChIKey of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-methoxypropan-2-yl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The InChIKey is WCDBOWDGPVGQPN-DRVDAXMPSA-N. The full InChI is InChI=1S/C23H46N6O2/c1-14(2)15-9-16(23(3,4)31-5)11-18(10-15)27-21-19(20(25)30)12-26-22(28-21)29-8-6-7-17(24)13-29/h14-19,21-22,26-28H,6-13,24H2,1-5H3,(H2,25,30)/t15?,16?,17-,18?,19?,21?,22?/m0/s1.
What are the key properties of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-methoxypropan-2-yl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide?
2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-methoxypropan-2-yl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide has a molecular weight of 438.66 g/mol, XLogP of 0.77, 7 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-methoxypropan-2-yl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 162462856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).