(3S,4S)-1-(2-methylpropanoyl)-N-(pyridin-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide

C24H31N3O5 — CID 97479057

IUPAC(3S,4S)-1-(2-methylpropanoyl)-N-(pyridin-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1cc([C@H]2CN(C(=O)C(C)C)C[C@H]2C(=O)NCc2ccccn2)cc(OC)c1OC
InChIInChI=1S/C24H31N3O5/c1-15(2)24(29)27-13-18(16-10-20(30-3)22(32-5)21(11-16)31-4)19(14-27)23(28)26-12-17-8-6-7-9-25-17/h6-11,15,18-19H,12-14H2,1-5H3,(H,26,28)/t18-,19-/m1/s1
InChIKeyAOKDKYOGEIXDDQ-RTBURBONSA-N
MW441.53 g/mol
LogP2.62
Rot. Bonds8

About (3S,4S)-1-(2-methylpropanoyl)-N-(pyridin-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide

(3S,4S)-1-(2-methylpropanoyl)-N-(pyridin-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 97479057) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is (3S,4S)-1-(2-methylpropanoyl)-N-(pyridin-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(2-methylpropanoyl)-N-(pyridin-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
PubChem CID97479057
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Name(3S,4S)-1-(2-methylpropanoyl)-N-(pyridin-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1cc([C@H]2CN(C(=O)C(C)C)C[C@H]2C(=O)NCc2ccccn2)cc(OC)c1OC
InChIInChI=1S/C24H31N3O5/c1-15(2)24(29)27-13-18(16-10-20(30-3)22(32-5)21(11-16)31-4)19(14-27)23(28)26-12-17-8-6-7-9-25-17/h6-11,15,18-19H,12-14H2,1-5H3,(H,26,28)/t18-,19-/m1/s1
InChIKeyAOKDKYOGEIXDDQ-RTBURBONSA-N
XLogP2.62
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4R)-4-(2,3-dimethoxyphenyl)-1-N-propan-2-yl-3-N-(pyridin-2-ylmethyl)pyrrolidine-1,3-dicarboxamide
CID 93152858
(3S,4S)-4-(2,3-dimethoxyphenyl)-1-N-propan-2-yl-3-N-(pyridin-2-ylmethyl)pyrrolidine-1,3-dicarboxamide
CID 93152857
2-N-(pyridin-2-ylmethyl)-1-N-(3,4,5-trimethoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109136993
(3S,4R)-N-(2-methylpropyl)-1-(2-phenylacetyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149834
(3R,4S)-1-(3-methylbutanoyl)-N-(2-methylpropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149810
1-(4-fluorobenzoyl)-4-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 42680250
(3S,4R)-1-(cyclopropylcarbamothioyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 93154539
(3S,4S)-1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 93153785
(3R,4S)-1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 93153783
(3S,4R)-1-benzoyl-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149858
(3R,4R)-N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide
CID 93151892
(3S,4S)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide
CID 93152283

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-methylpropanoyl)-N-(pyridin-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(2-methylpropanoyl)-N-(pyridin-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide (CID 97479057) is (3S,4S)-1-(2-methylpropanoyl)-N-(pyridin-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(2-methylpropanoyl)-N-(pyridin-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(2-methylpropanoyl)-N-(pyridin-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide is COc1cc([C@H]2CN(C(=O)C(C)C)C[C@H]2C(=O)NCc2ccccn2)cc(OC)c1OC.
What is the InChIKey of (3S,4S)-1-(2-methylpropanoyl)-N-(pyridin-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The InChIKey is AOKDKYOGEIXDDQ-RTBURBONSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-15(2)24(29)27-13-18(16-10-20(30-3)22(32-5)21(11-16)31-4)19(14-27)23(28)26-12-17-8-6-7-9-25-17/h6-11,15,18-19H,12-14H2,1-5H3,(H,26,28)/t18-,19-/m1/s1.
What are the key properties of (3S,4S)-1-(2-methylpropanoyl)-N-(pyridin-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-(2-methylpropanoyl)-N-(pyridin-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 441.53 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-methylpropanoyl)-N-(pyridin-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 97479057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).