N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide

C25H30N4O — CID 98336228

IUPACN-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide
SMILESCCn1cc(-c2cc(C(=O)N[C@H](C)[C@H]3C[C@H]4CC[C@H]3C4)c3ccccc3n2)c(C)n1
InChIInChI=1S/C25H30N4O/c1-4-29-14-22(16(3)28-29)24-13-21(19-7-5-6-8-23(19)27-24)25(30)26-15(2)20-12-17-9-10-18(20)11-17/h5-8,13-15,17-18,20H,4,9-12H2,1-3H3,(H,26,30)/t15-,17+,18+,20-/m1/s1
InChIKeyAPRSLILKLAXMSM-HGKSCXNLSA-N
MW402.54 g/mol
LogP4.98
Rot. Bonds5

About N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide

N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide (PubChem CID 98336228) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide
PubChem CID98336228
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC NameN-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide
SMILESCCn1cc(-c2cc(C(=O)N[C@H](C)[C@H]3C[C@H]4CC[C@H]3C4)c3ccccc3n2)c(C)n1
InChIInChI=1S/C25H30N4O/c1-4-29-14-22(16(3)28-29)24-13-21(19-7-5-6-8-23(19)27-24)25(30)26-15(2)20-12-17-9-10-18(20)11-17/h5-8,13-15,17-18,20H,4,9-12H2,1-3H3,(H,26,30)/t15-,17+,18+,20-/m1/s1
InChIKeyAPRSLILKLAXMSM-HGKSCXNLSA-N
XLogP4.98
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide with MolForge

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Related Compounds

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518613
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-ethylphenyl)quinoline-4-carboxamide
CID 98336112
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-ethylphenyl)quinoline-4-carboxamide
CID 4550674
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3-methylphenyl)quinoline-4-carboxamide
CID 98271737
2-(1-ethyl-3-methylpyrazol-4-yl)-N-[(2S)-1-(4-methylpiperidin-1-yl)propan-2-yl]quinoline-4-carboxamide
CID 51392252
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide
CID 98271723
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-thiophen-2-ylquinoline-4-carboxamide
CID 129376502
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-tert-butylphenyl)quinoline-4-carboxamide
CID 98337086
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 98371540
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 98162028
N-[1-(dipentylamino)propan-2-yl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19511513
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 98399051

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide?
The IUPAC name of N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide (CID 98336228) is N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide is CCn1cc(-c2cc(C(=O)N[C@H](C)[C@H]3C[C@H]4CC[C@H]3C4)c3ccccc3n2)c(C)n1.
What is the InChIKey of N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide?
The InChIKey is APRSLILKLAXMSM-HGKSCXNLSA-N. The full InChI is InChI=1S/C25H30N4O/c1-4-29-14-22(16(3)28-29)24-13-21(19-7-5-6-8-23(19)27-24)25(30)26-15(2)20-12-17-9-10-18(20)11-17/h5-8,13-15,17-18,20H,4,9-12H2,1-3H3,(H,26,30)/t15-,17+,18+,20-/m1/s1.
What are the key properties of N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide?
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide has a molecular weight of 402.54 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide is sourced from PubChem (CID 98336228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).