N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-cyclohexa-2,4-dien-1-ylpiperidin-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide

C27H29ClN6O2 — CID 135135593

IUPACN-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-cyclohexa-2,4-dien-1-ylpiperidin-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)N[C@@H]1CCN(C(=O)c2cc(Cl)c3nccnc3c2)C[C@@H]1C1C=CC=CC1
InChIInChI=1S/C27H29ClN6O2/c1-16-24(17(2)33(3)32-16)26(35)31-22-9-12-34(15-20(22)18-7-5-4-6-8-18)27(36)19-13-21(28)25-23(14-19)29-10-11-30-25/h4-7,10-11,13-14,18,20,22H,8-9,12,15H2,1-3H3,(H,31,35)/t18?,20-,22-/m1/s1
InChIKeyGNMWBNNXHRSNCU-KXBOQVSUSA-N
MW505.02 g/mol
LogP4.03
Rot. Bonds4

About N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-cyclohexa-2,4-dien-1-ylpiperidin-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide

N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-cyclohexa-2,4-dien-1-ylpiperidin-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide (PubChem CID 135135593) has the molecular formula C27H29ClN6O2 and a molecular weight of 505.02 g/mol. Its IUPAC name is N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-cyclohexa-2,4-dien-1-ylpiperidin-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-cyclohexa-2,4-dien-1-ylpiperidin-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide
PubChem CID135135593
Molecular FormulaC27H29ClN6O2
Molecular Weight505.02 g/mol
Exact Mass504.20
IUPAC NameN-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-cyclohexa-2,4-dien-1-ylpiperidin-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)N[C@@H]1CCN(C(=O)c2cc(Cl)c3nccnc3c2)C[C@@H]1C1C=CC=CC1
InChIInChI=1S/C27H29ClN6O2/c1-16-24(17(2)33(3)32-16)26(35)31-22-9-12-34(15-20(22)18-7-5-4-6-8-18)27(36)19-13-21(28)25-23(14-19)29-10-11-30-25/h4-7,10-11,13-14,18,20,22H,8-9,12,15H2,1-3H3,(H,31,35)/t18?,20-,22-/m1/s1
InChIKeyGNMWBNNXHRSNCU-KXBOQVSUSA-N
XLogP4.03
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.02
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-cyclohexa-2,4-dien-1-ylpiperidin-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-cyclohexa-2,4-dien-1-ylpiperidin-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide?
The IUPAC name of N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-cyclohexa-2,4-dien-1-ylpiperidin-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide (CID 135135593) is N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-cyclohexa-2,4-dien-1-ylpiperidin-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-cyclohexa-2,4-dien-1-ylpiperidin-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-cyclohexa-2,4-dien-1-ylpiperidin-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide is Cc1nn(C)c(C)c1C(=O)N[C@@H]1CCN(C(=O)c2cc(Cl)c3nccnc3c2)C[C@@H]1C1C=CC=CC1.
What is the InChIKey of N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-cyclohexa-2,4-dien-1-ylpiperidin-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide?
The InChIKey is GNMWBNNXHRSNCU-KXBOQVSUSA-N. The full InChI is InChI=1S/C27H29ClN6O2/c1-16-24(17(2)33(3)32-16)26(35)31-22-9-12-34(15-20(22)18-7-5-4-6-8-18)27(36)19-13-21(28)25-23(14-19)29-10-11-30-25/h4-7,10-11,13-14,18,20,22H,8-9,12,15H2,1-3H3,(H,31,35)/t18?,20-,22-/m1/s1.
What are the key properties of N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-cyclohexa-2,4-dien-1-ylpiperidin-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide?
N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-cyclohexa-2,4-dien-1-ylpiperidin-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide has a molecular weight of 505.02 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-cyclohexa-2,4-dien-1-ylpiperidin-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide is sourced from PubChem (CID 135135593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).