(3aR,7aS)-N-[(2-cyclobutyloxyphenyl)methyl]-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide

C20H29N3O2 — CID 124885282

IUPAC(3aR,7aS)-N-[(2-cyclobutyloxyphenyl)methyl]-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide
SMILESCN1CC[C@@H]2CCN(C(=O)NCc3ccccc3OC3CCC3)[C@@H]2C1
InChIInChI=1S/C20H29N3O2/c1-22-11-9-15-10-12-23(18(15)14-22)20(24)21-13-16-5-2-3-8-19(16)25-17-6-4-7-17/h2-3,5,8,15,17-18H,4,6-7,9-14H2,1H3,(H,21,24)/t15-,18-/m1/s1
InChIKeyDRQWYKAXILVREL-CRAIPNDOSA-N
MW343.47 g/mol
LogP2.85
Rot. Bonds4

About (3aR,7aS)-N-[(2-cyclobutyloxyphenyl)methyl]-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide

(3aR,7aS)-N-[(2-cyclobutyloxyphenyl)methyl]-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide (PubChem CID 124885282) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is (3aR,7aS)-N-[(2-cyclobutyloxyphenyl)methyl]-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide.

Molecular Properties

Compound Name(3aR,7aS)-N-[(2-cyclobutyloxyphenyl)methyl]-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide
PubChem CID124885282
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name(3aR,7aS)-N-[(2-cyclobutyloxyphenyl)methyl]-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide
SMILESCN1CC[C@@H]2CCN(C(=O)NCc3ccccc3OC3CCC3)[C@@H]2C1
InChIInChI=1S/C20H29N3O2/c1-22-11-9-15-10-12-23(18(15)14-22)20(24)21-13-16-5-2-3-8-19(16)25-17-6-4-7-17/h2-3,5,8,15,17-18H,4,6-7,9-14H2,1H3,(H,21,24)/t15-,18-/m1/s1
InChIKeyDRQWYKAXILVREL-CRAIPNDOSA-N
XLogP2.85
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,7aS)-N-[(2-cyclobutyloxyphenyl)methyl]-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide with MolForge

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Related Compounds

1-N-[(2-cyclopentyloxyphenyl)methyl]pyrrolidine-1,3-dicarboxamide
CID 56797916
(3R)-N-[(2-cyclobutyloxyphenyl)methyl]-3-(2,5-dihydropyrrol-1-yl)pyrrolidine-1-carboxamide
CID 98203831
1-[(2-cyclopentyloxyphenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122322
N-[(2-cyclopentyloxyphenyl)methyl]-4-phenylpiperazine-1-carboxamide
CID 52710137
1-[(2-cyclobutyloxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122002784
N-[(2-cyclobutyloxyphenyl)methyl]-2-(methylamino)acetamide
CID 119796176
(2R)-2-amino-N-[(2-cyclobutyloxyphenyl)methyl]propanamide
CID 119330644
2-amino-N-[(2-cyclobutyloxyphenyl)methyl]pentanamide
CID 119330646
methyl 2-[2-(1-methylpiperidin-4-yl)oxyphenyl]acetate
CID 117054228
2-amino-N-[(2-cyclopentyloxyphenyl)methyl]acetamide
CID 119284470
(1R,6R)-N-benzyl-3-methyl-3,7-diazabicyclo[4.2.0]octane-7-carboxamide
CID 155901269
3-amino-N-[(2-cyclopentyloxyphenyl)methyl]propanamide
CID 119284468

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-N-[(2-cyclobutyloxyphenyl)methyl]-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide?
The IUPAC name of (3aR,7aS)-N-[(2-cyclobutyloxyphenyl)methyl]-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide (CID 124885282) is (3aR,7aS)-N-[(2-cyclobutyloxyphenyl)methyl]-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide.
What is the SMILES notation for (3aR,7aS)-N-[(2-cyclobutyloxyphenyl)methyl]-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide?
The canonical SMILES for (3aR,7aS)-N-[(2-cyclobutyloxyphenyl)methyl]-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide is CN1CC[C@@H]2CCN(C(=O)NCc3ccccc3OC3CCC3)[C@@H]2C1.
What is the InChIKey of (3aR,7aS)-N-[(2-cyclobutyloxyphenyl)methyl]-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide?
The InChIKey is DRQWYKAXILVREL-CRAIPNDOSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-22-11-9-15-10-12-23(18(15)14-22)20(24)21-13-16-5-2-3-8-19(16)25-17-6-4-7-17/h2-3,5,8,15,17-18H,4,6-7,9-14H2,1H3,(H,21,24)/t15-,18-/m1/s1.
What are the key properties of (3aR,7aS)-N-[(2-cyclobutyloxyphenyl)methyl]-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide?
(3aR,7aS)-N-[(2-cyclobutyloxyphenyl)methyl]-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide has a molecular weight of 343.47 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-N-[(2-cyclobutyloxyphenyl)methyl]-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide is sourced from PubChem (CID 124885282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).