2-[(3S)-3-aminopiperidin-1-yl]-4-[[4-methoxy-3,5-di(propan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide

C23H46N6O2 — CID 162462820

IUPAC2-[(3S)-3-aminopiperidin-1-yl]-4-[[4-methoxy-3,5-di(propan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
SMILESCOC1C(C(C)C)CC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)CC1C(C)C
InChIInChI=1S/C23H46N6O2/c1-13(2)17-9-16(10-18(14(3)4)20(17)31-5)27-22-19(21(25)30)11-26-23(28-22)29-8-6-7-15(24)12-29/h13-20,22-23,26-28H,6-12,24H2,1-5H3,(H2,25,30)/t15-,16?,17?,18?,19?,20?,22?,23?/m0/s1
InChIKeyDYEKJWMITZDIDC-WIGCIBNNSA-N
MW438.66 g/mol
LogP0.62
Rot. Bonds7

About 2-[(3S)-3-aminopiperidin-1-yl]-4-[[4-methoxy-3,5-di(propan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide

2-[(3S)-3-aminopiperidin-1-yl]-4-[[4-methoxy-3,5-di(propan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide (PubChem CID 162462820) 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-[[4-methoxy-3,5-di(propan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-aminopiperidin-1-yl]-4-[[4-methoxy-3,5-di(propan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
PubChem CID162462820
Molecular FormulaC23H46N6O2
Molecular Weight438.66 g/mol
Exact Mass438.37
IUPAC Name2-[(3S)-3-aminopiperidin-1-yl]-4-[[4-methoxy-3,5-di(propan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
SMILESCOC1C(C(C)C)CC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)CC1C(C)C
InChIInChI=1S/C23H46N6O2/c1-13(2)17-9-16(10-18(14(3)4)20(17)31-5)27-22-19(21(25)30)11-26-23(28-22)29-8-6-7-15(24)12-29/h13-20,22-23,26-28H,6-12,24H2,1-5H3,(H2,25,30)/t15-,16?,17?,18?,19?,20?,22?,23?/m0/s1
InChIKeyDYEKJWMITZDIDC-WIGCIBNNSA-N
XLogP0.62
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 ≤ 50.62
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-[[4-methoxy-3,5-di(propan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[4-methoxy-3,5-di(propan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide (CID 162462820) is 2-[(3S)-3-aminopiperidin-1-yl]-4-[[4-methoxy-3,5-di(propan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide.
What is the SMILES notation for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[4-methoxy-3,5-di(propan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The canonical SMILES for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[4-methoxy-3,5-di(propan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide is COC1C(C(C)C)CC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)CC1C(C)C.
What is the InChIKey of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[4-methoxy-3,5-di(propan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The InChIKey is DYEKJWMITZDIDC-WIGCIBNNSA-N. The full InChI is InChI=1S/C23H46N6O2/c1-13(2)17-9-16(10-18(14(3)4)20(17)31-5)27-22-19(21(25)30)11-26-23(28-22)29-8-6-7-15(24)12-29/h13-20,22-23,26-28H,6-12,24H2,1-5H3,(H2,25,30)/t15-,16?,17?,18?,19?,20?,22?,23?/m0/s1.
What are the key properties of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[4-methoxy-3,5-di(propan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
2-[(3S)-3-aminopiperidin-1-yl]-4-[[4-methoxy-3,5-di(propan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide has a molecular weight of 438.66 g/mol, XLogP of 0.62, 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-[[4-methoxy-3,5-di(propan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 162462820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).