N-[(1R,2R,5S)-2-methoxy-5-[(3-methoxyphenyl)methylcarbamoyl]cyclohexyl]-1H-pyrrole-3-carboxamide

C21H27N3O4 — CID 155918740

IUPACN-[(1R,2R,5S)-2-methoxy-5-[(3-methoxyphenyl)methylcarbamoyl]cyclohexyl]-1H-pyrrole-3-carboxamide
SMILESCOc1cccc(CNC(=O)[C@H]2CC[C@@H](OC)[C@H](NC(=O)c3cc[nH]c3)C2)c1
InChIInChI=1S/C21H27N3O4/c1-27-17-5-3-4-14(10-17)12-23-20(25)15-6-7-19(28-2)18(11-15)24-21(26)16-8-9-22-13-16/h3-5,8-10,13,15,18-19,22H,6-7,11-12H2,1-2H3,(H,23,25)(H,24,26)/t15-,18+,19+/m0/s1
InChIKeyZWQWFZWPDUJMAU-KFKAGJAMSA-N
MW385.46 g/mol
LogP2.25
Rot. Bonds7

About N-[(1R,2R,5S)-2-methoxy-5-[(3-methoxyphenyl)methylcarbamoyl]cyclohexyl]-1H-pyrrole-3-carboxamide

N-[(1R,2R,5S)-2-methoxy-5-[(3-methoxyphenyl)methylcarbamoyl]cyclohexyl]-1H-pyrrole-3-carboxamide (PubChem CID 155918740) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is N-[(1R,2R,5S)-2-methoxy-5-[(3-methoxyphenyl)methylcarbamoyl]cyclohexyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,5S)-2-methoxy-5-[(3-methoxyphenyl)methylcarbamoyl]cyclohexyl]-1H-pyrrole-3-carboxamide
PubChem CID155918740
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC NameN-[(1R,2R,5S)-2-methoxy-5-[(3-methoxyphenyl)methylcarbamoyl]cyclohexyl]-1H-pyrrole-3-carboxamide
SMILESCOc1cccc(CNC(=O)[C@H]2CC[C@@H](OC)[C@H](NC(=O)c3cc[nH]c3)C2)c1
InChIInChI=1S/C21H27N3O4/c1-27-17-5-3-4-14(10-17)12-23-20(25)15-6-7-19(28-2)18(11-15)24-21(26)16-8-9-22-13-16/h3-5,8-10,13,15,18-19,22H,6-7,11-12H2,1-2H3,(H,23,25)(H,24,26)/t15-,18+,19+/m0/s1
InChIKeyZWQWFZWPDUJMAU-KFKAGJAMSA-N
XLogP2.25
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 50944119
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CID 5123401
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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,5S)-2-methoxy-5-[(3-methoxyphenyl)methylcarbamoyl]cyclohexyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[(1R,2R,5S)-2-methoxy-5-[(3-methoxyphenyl)methylcarbamoyl]cyclohexyl]-1H-pyrrole-3-carboxamide (CID 155918740) is N-[(1R,2R,5S)-2-methoxy-5-[(3-methoxyphenyl)methylcarbamoyl]cyclohexyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[(1R,2R,5S)-2-methoxy-5-[(3-methoxyphenyl)methylcarbamoyl]cyclohexyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[(1R,2R,5S)-2-methoxy-5-[(3-methoxyphenyl)methylcarbamoyl]cyclohexyl]-1H-pyrrole-3-carboxamide is COc1cccc(CNC(=O)[C@H]2CC[C@@H](OC)[C@H](NC(=O)c3cc[nH]c3)C2)c1.
What is the InChIKey of N-[(1R,2R,5S)-2-methoxy-5-[(3-methoxyphenyl)methylcarbamoyl]cyclohexyl]-1H-pyrrole-3-carboxamide?
The InChIKey is ZWQWFZWPDUJMAU-KFKAGJAMSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-27-17-5-3-4-14(10-17)12-23-20(25)15-6-7-19(28-2)18(11-15)24-21(26)16-8-9-22-13-16/h3-5,8-10,13,15,18-19,22H,6-7,11-12H2,1-2H3,(H,23,25)(H,24,26)/t15-,18+,19+/m0/s1.
What are the key properties of N-[(1R,2R,5S)-2-methoxy-5-[(3-methoxyphenyl)methylcarbamoyl]cyclohexyl]-1H-pyrrole-3-carboxamide?
N-[(1R,2R,5S)-2-methoxy-5-[(3-methoxyphenyl)methylcarbamoyl]cyclohexyl]-1H-pyrrole-3-carboxamide has a molecular weight of 385.46 g/mol, XLogP of 2.25, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,5S)-2-methoxy-5-[(3-methoxyphenyl)methylcarbamoyl]cyclohexyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 155918740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).