N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide

C24H35N3O — CID 25265518

IUPACN-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)C1CC2CCC1C2
InChIInChI=1S/C24H35N3O/c1-16-12-20(26-11-9-21(15-26)27-10-3-4-17(27)2)7-8-23(16)25-24(28)22-14-18-5-6-19(22)13-18/h7-8,12,17-19,21-22H,3-6,9-11,13-15H2,1-2H3,(H,25,28)/t17-,18?,19?,21-,22?/m0/s1
InChIKeyPCUQHNTZXLPGNX-UCHSWXSZSA-N
MW381.56 g/mol
LogP4.43
Rot. Bonds4

About N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide

N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 25265518) has the molecular formula C24H35N3O and a molecular weight of 381.56 g/mol. Its IUPAC name is N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID25265518
Molecular FormulaC24H35N3O
Molecular Weight381.56 g/mol
Exact Mass381.28
IUPAC NameN-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)C1CC2CCC1C2
InChIInChI=1S/C24H35N3O/c1-16-12-20(26-11-9-21(15-26)27-10-3-4-17(27)2)7-8-23(16)25-24(28)22-14-18-5-6-19(22)13-18/h7-8,12,17-19,21-22H,3-6,9-11,13-15H2,1-2H3,(H,25,28)/t17-,18?,19?,21-,22?/m0/s1
InChIKeyPCUQHNTZXLPGNX-UCHSWXSZSA-N
XLogP4.43
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.56
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 25265518) is N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide is Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)C1CC2CCC1C2.
What is the InChIKey of N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is PCUQHNTZXLPGNX-UCHSWXSZSA-N. The full InChI is InChI=1S/C24H35N3O/c1-16-12-20(26-11-9-21(15-26)27-10-3-4-17(27)2)7-8-23(16)25-24(28)22-14-18-5-6-19(22)13-18/h7-8,12,17-19,21-22H,3-6,9-11,13-15H2,1-2H3,(H,25,28)/t17-,18?,19?,21-,22?/m0/s1.
What are the key properties of N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide?
N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 381.56 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 25265518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).