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

C23H46N6O2 — CID 148519882

IUPAC2-[(3R)-3-aminopiperidin-1-yl]-4-[[3-tert-butyl-5-(1-hydroxypropyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
SMILESCCC(O)C1CC(NC2NC(N3CCC[C@@H](N)C3)NCC2C(N)=O)CC(C(C)(C)C)C1
InChIInChI=1S/C23H46N6O2/c1-5-19(30)14-9-15(23(2,3)4)11-17(10-14)27-21-18(20(25)31)12-26-22(28-21)29-8-6-7-16(24)13-29/h14-19,21-22,26-28,30H,5-13,24H2,1-4H3,(H2,25,31)/t14?,15?,16-,17?,18?,19?,21?,22?/m1/s1
InChIKeyIYLTXNUJZBMAIP-XPSIQRBNSA-N
MW438.66 g/mol
LogP0.50
Rot. Bonds6

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

2-[(3R)-3-aminopiperidin-1-yl]-4-[[3-tert-butyl-5-(1-hydroxypropyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide (PubChem CID 148519882) has the molecular formula C23H46N6O2 and a molecular weight of 438.66 g/mol. Its IUPAC name is 2-[(3R)-3-aminopiperidin-1-yl]-4-[[3-tert-butyl-5-(1-hydroxypropyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name2-[(3R)-3-aminopiperidin-1-yl]-4-[[3-tert-butyl-5-(1-hydroxypropyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
PubChem CID148519882
Molecular FormulaC23H46N6O2
Molecular Weight438.66 g/mol
Exact Mass438.37
IUPAC Name2-[(3R)-3-aminopiperidin-1-yl]-4-[[3-tert-butyl-5-(1-hydroxypropyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
SMILESCCC(O)C1CC(NC2NC(N3CCC[C@@H](N)C3)NCC2C(N)=O)CC(C(C)(C)C)C1
InChIInChI=1S/C23H46N6O2/c1-5-19(30)14-9-15(23(2,3)4)11-17(10-14)27-21-18(20(25)31)12-26-22(28-21)29-8-6-7-16(24)13-29/h14-19,21-22,26-28,30H,5-13,24H2,1-4H3,(H2,25,31)/t14?,15?,16-,17?,18?,19?,21?,22?/m1/s1
InChIKeyIYLTXNUJZBMAIP-XPSIQRBNSA-N
XLogP0.50
TPSA128.67 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-4-[[3-tert-butyl-5-(1-hydroxypropyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-4-[[3-tert-butyl-5-(1-hydroxypropyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide (CID 148519882) is 2-[(3R)-3-aminopiperidin-1-yl]-4-[[3-tert-butyl-5-(1-hydroxypropyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide.
What is the SMILES notation for 2-[(3R)-3-aminopiperidin-1-yl]-4-[[3-tert-butyl-5-(1-hydroxypropyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The canonical SMILES for 2-[(3R)-3-aminopiperidin-1-yl]-4-[[3-tert-butyl-5-(1-hydroxypropyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide is CCC(O)C1CC(NC2NC(N3CCC[C@@H](N)C3)NCC2C(N)=O)CC(C(C)(C)C)C1.
What is the InChIKey of 2-[(3R)-3-aminopiperidin-1-yl]-4-[[3-tert-butyl-5-(1-hydroxypropyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The InChIKey is IYLTXNUJZBMAIP-XPSIQRBNSA-N. The full InChI is InChI=1S/C23H46N6O2/c1-5-19(30)14-9-15(23(2,3)4)11-17(10-14)27-21-18(20(25)31)12-26-22(28-21)29-8-6-7-16(24)13-29/h14-19,21-22,26-28,30H,5-13,24H2,1-4H3,(H2,25,31)/t14?,15?,16-,17?,18?,19?,21?,22?/m1/s1.
What are the key properties of 2-[(3R)-3-aminopiperidin-1-yl]-4-[[3-tert-butyl-5-(1-hydroxypropyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
2-[(3R)-3-aminopiperidin-1-yl]-4-[[3-tert-butyl-5-(1-hydroxypropyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide has a molecular weight of 438.66 g/mol, XLogP of 0.50, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-aminopiperidin-1-yl]-4-[[3-tert-butyl-5-(1-hydroxypropyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 148519882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).