(4aR,8aR)-N-cyclobutyl-1-[2-(2-methoxyphenyl)acetyl]-7-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxamide

C23H33N3O3 — CID 138807541

IUPAC(4aR,8aR)-N-cyclobutyl-1-[2-(2-methoxyphenyl)acetyl]-7-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxamide
SMILESCOc1ccccc1CC(=O)N1CCC[C@@]2(C(=O)NC3CCC3)CCN(C)C[C@H]12
InChIInChI=1S/C23H33N3O3/c1-25-14-12-23(22(28)24-18-8-5-9-18)11-6-13-26(20(23)16-25)21(27)15-17-7-3-4-10-19(17)29-2/h3-4,7,10,18,20H,5-6,8-9,11-16H2,1-2H3,(H,24,28)/t20-,23+/m0/s1
InChIKeyYCVFKPOKXXYJQJ-NZQKXSOJSA-N
MW399.54 g/mol
LogP2.22
Rot. Bonds5

About (4aR,8aR)-N-cyclobutyl-1-[2-(2-methoxyphenyl)acetyl]-7-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxamide

(4aR,8aR)-N-cyclobutyl-1-[2-(2-methoxyphenyl)acetyl]-7-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxamide (PubChem CID 138807541) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is (4aR,8aR)-N-cyclobutyl-1-[2-(2-methoxyphenyl)acetyl]-7-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxamide.

Molecular Properties

Compound Name(4aR,8aR)-N-cyclobutyl-1-[2-(2-methoxyphenyl)acetyl]-7-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxamide
PubChem CID138807541
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name(4aR,8aR)-N-cyclobutyl-1-[2-(2-methoxyphenyl)acetyl]-7-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxamide
SMILESCOc1ccccc1CC(=O)N1CCC[C@@]2(C(=O)NC3CCC3)CCN(C)C[C@H]12
InChIInChI=1S/C23H33N3O3/c1-25-14-12-23(22(28)24-18-8-5-9-18)11-6-13-26(20(23)16-25)21(27)15-17-7-3-4-10-19(17)29-2/h3-4,7,10,18,20H,5-6,8-9,11-16H2,1-2H3,(H,24,28)/t20-,23+/m0/s1
InChIKeyYCVFKPOKXXYJQJ-NZQKXSOJSA-N
XLogP2.22
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,8aR)-N-cyclobutyl-1-[2-(2-methoxyphenyl)acetyl]-7-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxamide with MolForge

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Related Compounds

(4aR,8aR)-N-[3-(2-methoxyphenyl)propyl]-1,7-dimethyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxamide
CID 146043623
methyl (2R)-1-[2-(2-methoxyphenyl)acetyl]piperidine-2-carboxylate
CID 79835759
(2R)-1-[2-(2-methoxyphenyl)acetyl]piperidine-2-carboxylic acid
CID 79034352
1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 95281338
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone;hydrochloride
CID 119630835
N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]butanamide
CID 52605797
4-(aminomethyl)-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]oxane-4-carboxamide;hydrochloride
CID 120929646
3-amino-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]cyclohexane-1-carboxamide
CID 119763933
1-[(2-methoxyphenyl)methyl]-N-piperidin-4-ylcyclopropane-1-carboxamide
CID 169209440
(2S)-2-amino-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]propanamide
CID 119312121
N-cyclopropyl-3-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]propanamide
CID 24790876
N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-1-phenylcyclobutane-1-carboxamide
CID 55979347

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-N-cyclobutyl-1-[2-(2-methoxyphenyl)acetyl]-7-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxamide?
The IUPAC name of (4aR,8aR)-N-cyclobutyl-1-[2-(2-methoxyphenyl)acetyl]-7-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxamide (CID 138807541) is (4aR,8aR)-N-cyclobutyl-1-[2-(2-methoxyphenyl)acetyl]-7-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxamide.
What is the SMILES notation for (4aR,8aR)-N-cyclobutyl-1-[2-(2-methoxyphenyl)acetyl]-7-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxamide?
The canonical SMILES for (4aR,8aR)-N-cyclobutyl-1-[2-(2-methoxyphenyl)acetyl]-7-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxamide is COc1ccccc1CC(=O)N1CCC[C@@]2(C(=O)NC3CCC3)CCN(C)C[C@H]12.
What is the InChIKey of (4aR,8aR)-N-cyclobutyl-1-[2-(2-methoxyphenyl)acetyl]-7-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxamide?
The InChIKey is YCVFKPOKXXYJQJ-NZQKXSOJSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-25-14-12-23(22(28)24-18-8-5-9-18)11-6-13-26(20(23)16-25)21(27)15-17-7-3-4-10-19(17)29-2/h3-4,7,10,18,20H,5-6,8-9,11-16H2,1-2H3,(H,24,28)/t20-,23+/m0/s1.
What are the key properties of (4aR,8aR)-N-cyclobutyl-1-[2-(2-methoxyphenyl)acetyl]-7-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxamide?
(4aR,8aR)-N-cyclobutyl-1-[2-(2-methoxyphenyl)acetyl]-7-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxamide has a molecular weight of 399.54 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-N-cyclobutyl-1-[2-(2-methoxyphenyl)acetyl]-7-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxamide is sourced from PubChem (CID 138807541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).