N-[(1S,2S)-2-carbamoylcycloheptyl]-1-(cyclopropylmethyl)-2,5-dimethylpyrrole-3-carboxamide

C19H29N3O2 — CID 97224102

IUPACN-[(1S,2S)-2-carbamoylcycloheptyl]-1-(cyclopropylmethyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)N[C@H]2CCCCC[C@@H]2C(N)=O)c(C)n1CC1CC1
InChIInChI=1S/C19H29N3O2/c1-12-10-16(13(2)22(12)11-14-8-9-14)19(24)21-17-7-5-3-4-6-15(17)18(20)23/h10,14-15,17H,3-9,11H2,1-2H3,(H2,20,23)(H,21,24)/t15-,17-/m0/s1
InChIKeyBCCVNSBGISEKQE-RDJZCZTQSA-N
MW331.46 g/mol
LogP2.68
Rot. Bonds5

About N-[(1S,2S)-2-carbamoylcycloheptyl]-1-(cyclopropylmethyl)-2,5-dimethylpyrrole-3-carboxamide

N-[(1S,2S)-2-carbamoylcycloheptyl]-1-(cyclopropylmethyl)-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 97224102) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is N-[(1S,2S)-2-carbamoylcycloheptyl]-1-(cyclopropylmethyl)-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-carbamoylcycloheptyl]-1-(cyclopropylmethyl)-2,5-dimethylpyrrole-3-carboxamide
PubChem CID97224102
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC NameN-[(1S,2S)-2-carbamoylcycloheptyl]-1-(cyclopropylmethyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)N[C@H]2CCCCC[C@@H]2C(N)=O)c(C)n1CC1CC1
InChIInChI=1S/C19H29N3O2/c1-12-10-16(13(2)22(12)11-14-8-9-14)19(24)21-17-7-5-3-4-6-15(17)18(20)23/h10,14-15,17H,3-9,11H2,1-2H3,(H2,20,23)(H,21,24)/t15-,17-/m0/s1
InChIKeyBCCVNSBGISEKQE-RDJZCZTQSA-N
XLogP2.68
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-carbamoylcycloheptyl]-1-(cyclopropylmethyl)-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of N-[(1S,2S)-2-carbamoylcycloheptyl]-1-(cyclopropylmethyl)-2,5-dimethylpyrrole-3-carboxamide (CID 97224102) is N-[(1S,2S)-2-carbamoylcycloheptyl]-1-(cyclopropylmethyl)-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-[(1S,2S)-2-carbamoylcycloheptyl]-1-(cyclopropylmethyl)-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for N-[(1S,2S)-2-carbamoylcycloheptyl]-1-(cyclopropylmethyl)-2,5-dimethylpyrrole-3-carboxamide is Cc1cc(C(=O)N[C@H]2CCCCC[C@@H]2C(N)=O)c(C)n1CC1CC1.
What is the InChIKey of N-[(1S,2S)-2-carbamoylcycloheptyl]-1-(cyclopropylmethyl)-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is BCCVNSBGISEKQE-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-12-10-16(13(2)22(12)11-14-8-9-14)19(24)21-17-7-5-3-4-6-15(17)18(20)23/h10,14-15,17H,3-9,11H2,1-2H3,(H2,20,23)(H,21,24)/t15-,17-/m0/s1.
What are the key properties of N-[(1S,2S)-2-carbamoylcycloheptyl]-1-(cyclopropylmethyl)-2,5-dimethylpyrrole-3-carboxamide?
N-[(1S,2S)-2-carbamoylcycloheptyl]-1-(cyclopropylmethyl)-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 331.46 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-carbamoylcycloheptyl]-1-(cyclopropylmethyl)-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 97224102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).