1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(2-methyl-1H-indol-3-yl)ethanone

C21H29N3O2 — CID 135108380

IUPAC1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(2-methyl-1H-indol-3-yl)ethanone
SMILESCc1[nH]c2ccccc2c1CC(=O)N1CC[C@@]2(CO)CCCN(C)[C@@H]2C1
InChIInChI=1S/C21H29N3O2/c1-15-17(16-6-3-4-7-18(16)22-15)12-20(26)24-11-9-21(14-25)8-5-10-23(2)19(21)13-24/h3-4,6-7,19,22,25H,5,8-14H2,1-2H3/t19-,21-/m1/s1
InChIKeyDXZKFMVHEPTMOY-TZIWHRDSSA-N
MW355.48 g/mol
LogP2.32
Rot. Bonds3

About 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(2-methyl-1H-indol-3-yl)ethanone

1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(2-methyl-1H-indol-3-yl)ethanone (PubChem CID 135108380) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(2-methyl-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(2-methyl-1H-indol-3-yl)ethanone
PubChem CID135108380
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(2-methyl-1H-indol-3-yl)ethanone
SMILESCc1[nH]c2ccccc2c1CC(=O)N1CC[C@@]2(CO)CCCN(C)[C@@H]2C1
InChIInChI=1S/C21H29N3O2/c1-15-17(16-6-3-4-7-18(16)22-15)12-20(26)24-11-9-21(14-25)8-5-10-23(2)19(21)13-24/h3-4,6-7,19,22,25H,5,8-14H2,1-2H3/t19-,21-/m1/s1
InChIKeyDXZKFMVHEPTMOY-TZIWHRDSSA-N
XLogP2.32
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-3-(1H-benzimidazol-2-yl)propan-1-one
CID 135108100
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone
CID 135119771
1-(3-hydroxy-3-methylpiperidin-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
CID 115874683
1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(3,4-dimethylphenyl)ethanone
CID 135088613
1-(azepan-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
CID 31849728
1-(4-acetylpiperazin-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
CID 31858024
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(4-methylphenyl)methanone
CID 135099408
1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(2-chloro-4-fluorophenyl)ethanone
CID 135117870
(6S,7R)-7-methyl-8-[2-(2-methyl-1H-indol-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-1-one
CID 155917065
2-(2-methyl-1H-indol-3-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 31853042
2-(2-methyl-1H-indol-3-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110816958
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2-methoxy-3-methylphenyl)methanone
CID 135104401

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(2-methyl-1H-indol-3-yl)ethanone?
The IUPAC name of 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(2-methyl-1H-indol-3-yl)ethanone (CID 135108380) is 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(2-methyl-1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(2-methyl-1H-indol-3-yl)ethanone?
The canonical SMILES for 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(2-methyl-1H-indol-3-yl)ethanone is Cc1[nH]c2ccccc2c1CC(=O)N1CC[C@@]2(CO)CCCN(C)[C@@H]2C1.
What is the InChIKey of 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(2-methyl-1H-indol-3-yl)ethanone?
The InChIKey is DXZKFMVHEPTMOY-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-15-17(16-6-3-4-7-18(16)22-15)12-20(26)24-11-9-21(14-25)8-5-10-23(2)19(21)13-24/h3-4,6-7,19,22,25H,5,8-14H2,1-2H3/t19-,21-/m1/s1.
What are the key properties of 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(2-methyl-1H-indol-3-yl)ethanone?
1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(2-methyl-1H-indol-3-yl)ethanone has a molecular weight of 355.48 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(2-methyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 135108380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).