1-[(4aR,8aR)-1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone

C24H30N4O3 — CID 26340085

IUPAC1-[(4aR,8aR)-1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1CC(=O)N1CC[C@@H]2[C@H](CCCN2C(=O)c2cc(C3CC3)[nH]n2)C1
InChIInChI=1S/C24H30N4O3/c1-31-22-7-3-2-5-17(22)13-23(29)27-12-10-21-18(15-27)6-4-11-28(21)24(30)20-14-19(25-26-20)16-8-9-16/h2-3,5,7,14,16,18,21H,4,6,8-13,15H2,1H3,(H,25,26)/t18-,21-/m1/s1
InChIKeyZWWNSXDEHIYXKZ-WIYYLYMNSA-N
MW422.53 g/mol
LogP2.99
Rot. Bonds5

About 1-[(4aR,8aR)-1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone

1-[(4aR,8aR)-1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone (PubChem CID 26340085) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-[(4aR,8aR)-1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(4aR,8aR)-1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone
PubChem CID26340085
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name1-[(4aR,8aR)-1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1CC(=O)N1CC[C@@H]2[C@H](CCCN2C(=O)c2cc(C3CC3)[nH]n2)C1
InChIInChI=1S/C24H30N4O3/c1-31-22-7-3-2-5-17(22)13-23(29)27-12-10-21-18(15-27)6-4-11-28(21)24(30)20-14-19(25-26-20)16-8-9-16/h2-3,5,7,14,16,18,21H,4,6,8-13,15H2,1H3,(H,25,26)/t18-,21-/m1/s1
InChIKeyZWWNSXDEHIYXKZ-WIYYLYMNSA-N
XLogP2.99
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(4aR,8aR)-1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone?
The IUPAC name of 1-[(4aR,8aR)-1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone (CID 26340085) is 1-[(4aR,8aR)-1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(4aR,8aR)-1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(4aR,8aR)-1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone is COc1ccccc1CC(=O)N1CC[C@@H]2[C@H](CCCN2C(=O)c2cc(C3CC3)[nH]n2)C1.
What is the InChIKey of 1-[(4aR,8aR)-1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone?
The InChIKey is ZWWNSXDEHIYXKZ-WIYYLYMNSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-31-22-7-3-2-5-17(22)13-23(29)27-12-10-21-18(15-27)6-4-11-28(21)24(30)20-14-19(25-26-20)16-8-9-16/h2-3,5,7,14,16,18,21H,4,6,8-13,15H2,1H3,(H,25,26)/t18-,21-/m1/s1.
What are the key properties of 1-[(4aR,8aR)-1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone?
1-[(4aR,8aR)-1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone has a molecular weight of 422.53 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone is sourced from PubChem (CID 26340085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).