N-[(1R,3S)-5-carbamoyl-2-adamantyl]-5-(2-chlorophenyl)-1-methylpyrrole-2-carboxamide

C23H26ClN3O2 — CID 71479373

IUPACN-[(1R,3S)-5-carbamoyl-2-adamantyl]-5-(2-chlorophenyl)-1-methylpyrrole-2-carboxamide
SMILESCn1c(C(=O)NC2[C@@H]3CC4C[C@H]2CC(C(N)=O)(C4)C3)ccc1-c1ccccc1Cl
InChIInChI=1S/C23H26ClN3O2/c1-27-18(16-4-2-3-5-17(16)24)6-7-19(27)21(28)26-20-14-8-13-9-15(20)12-23(10-13,11-14)22(25)29/h2-7,13-15,20H,8-12H2,1H3,(H2,25,29)(H,26,28)/t13?,14-,15+,20?,23?
InChIKeySCPKENWHSRRTOJ-XILLLFQHSA-N
MW411.93 g/mol
LogP3.76
Rot. Bonds4

About N-[(1R,3S)-5-carbamoyl-2-adamantyl]-5-(2-chlorophenyl)-1-methylpyrrole-2-carboxamide

N-[(1R,3S)-5-carbamoyl-2-adamantyl]-5-(2-chlorophenyl)-1-methylpyrrole-2-carboxamide (PubChem CID 71479373) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is N-[(1R,3S)-5-carbamoyl-2-adamantyl]-5-(2-chlorophenyl)-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-5-carbamoyl-2-adamantyl]-5-(2-chlorophenyl)-1-methylpyrrole-2-carboxamide
PubChem CID71479373
Molecular FormulaC23H26ClN3O2
Molecular Weight411.93 g/mol
Exact Mass411.17
IUPAC NameN-[(1R,3S)-5-carbamoyl-2-adamantyl]-5-(2-chlorophenyl)-1-methylpyrrole-2-carboxamide
SMILESCn1c(C(=O)NC2[C@@H]3CC4C[C@H]2CC(C(N)=O)(C4)C3)ccc1-c1ccccc1Cl
InChIInChI=1S/C23H26ClN3O2/c1-27-18(16-4-2-3-5-17(16)24)6-7-19(27)21(28)26-20-14-8-13-9-15(20)12-23(10-13,11-14)22(25)29/h2-7,13-15,20H,8-12H2,1H3,(H2,25,29)(H,26,28)/t13?,14-,15+,20?,23?
InChIKeySCPKENWHSRRTOJ-XILLLFQHSA-N
XLogP3.76
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-5-carbamoyl-2-adamantyl]-5-(2-chlorophenyl)-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[(1R,3S)-5-carbamoyl-2-adamantyl]-5-(2-chlorophenyl)-1-methylpyrrole-2-carboxamide (CID 71479373) is N-[(1R,3S)-5-carbamoyl-2-adamantyl]-5-(2-chlorophenyl)-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[(1R,3S)-5-carbamoyl-2-adamantyl]-5-(2-chlorophenyl)-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[(1R,3S)-5-carbamoyl-2-adamantyl]-5-(2-chlorophenyl)-1-methylpyrrole-2-carboxamide is Cn1c(C(=O)NC2[C@@H]3CC4C[C@H]2CC(C(N)=O)(C4)C3)ccc1-c1ccccc1Cl.
What is the InChIKey of N-[(1R,3S)-5-carbamoyl-2-adamantyl]-5-(2-chlorophenyl)-1-methylpyrrole-2-carboxamide?
The InChIKey is SCPKENWHSRRTOJ-XILLLFQHSA-N. The full InChI is InChI=1S/C23H26ClN3O2/c1-27-18(16-4-2-3-5-17(16)24)6-7-19(27)21(28)26-20-14-8-13-9-15(20)12-23(10-13,11-14)22(25)29/h2-7,13-15,20H,8-12H2,1H3,(H2,25,29)(H,26,28)/t13?,14-,15+,20?,23?.
What are the key properties of N-[(1R,3S)-5-carbamoyl-2-adamantyl]-5-(2-chlorophenyl)-1-methylpyrrole-2-carboxamide?
N-[(1R,3S)-5-carbamoyl-2-adamantyl]-5-(2-chlorophenyl)-1-methylpyrrole-2-carboxamide has a molecular weight of 411.93 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-5-carbamoyl-2-adamantyl]-5-(2-chlorophenyl)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 71479373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).