trans-(1S,2S)-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

C22H28N4O4 — CID 52512504

IUPACtrans-(1S,2S)-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCOc1cc(NC(=O)[C@H]2C[C@@H]2c2cnn(C)c2)c(C(=O)N2CCCCC2)cc1OC
InChIInChI=1S/C22H28N4O4/c1-25-13-14(12-23-25)15-9-16(15)21(27)24-18-11-20(30-3)19(29-2)10-17(18)22(28)26-7-5-4-6-8-26/h10-13,15-16H,4-9H2,1-3H3,(H,24,27)/t15-,16+/m1/s1
InChIKeyMSDBIGXRNUGZEF-CVEARBPZSA-N
MW412.49 g/mol
LogP2.81
Rot. Bonds6

About trans-(1S,2S)-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 52512504) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is trans-(1S,2S)-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
PubChem CID52512504
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Nametrans-(1S,2S)-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCOc1cc(NC(=O)[C@H]2C[C@@H]2c2cnn(C)c2)c(C(=O)N2CCCCC2)cc1OC
InChIInChI=1S/C22H28N4O4/c1-25-13-14(12-23-25)15-9-16(15)21(27)24-18-11-20(30-3)19(29-2)10-17(18)22(28)26-7-5-4-6-8-26/h10-13,15-16H,4-9H2,1-3H3,(H,24,27)/t15-,16+/m1/s1
InChIKeyMSDBIGXRNUGZEF-CVEARBPZSA-N
XLogP2.81
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]naphthalene-2-carboxylate
CID 95047778
trans-(1R,2R)-N-(2-acetylphenyl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 95049899
2-(cyclopropylmethylamino)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 119711968
[2-(azocan-1-yl)-2-oxoethyl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate
CID 55401573
N-(2-cyclopentyloxyphenyl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 71935709
N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
CID 166406023
tert-butyl 3-[[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 55639950
4-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-1-N-phenylpiperidine-1,4-dicarboxamide
CID 55638882
4-amino-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-3-methoxybutanamide
CID 120588220
(3R,4S)-N-(2-methoxy-5-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917529
(2S)-2-amino-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]propanamide;hydrochloride
CID 119283072
5-amino-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-2-methylbenzamide
CID 120620884

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 52512504) is trans-(1S,2S)-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is COc1cc(NC(=O)[C@H]2C[C@@H]2c2cnn(C)c2)c(C(=O)N2CCCCC2)cc1OC.
What is the InChIKey of trans-(1S,2S)-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is MSDBIGXRNUGZEF-CVEARBPZSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-25-13-14(12-23-25)15-9-16(15)21(27)24-18-11-20(30-3)19(29-2)10-17(18)22(28)26-7-5-4-6-8-26/h10-13,15-16H,4-9H2,1-3H3,(H,24,27)/t15-,16+/m1/s1.
What are the key properties of trans-(1S,2S)-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 52512504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).