6-(cyclopropylmethoxy)-1-(5,6-dimethylpyrimidin-4-yl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole

C19H29N3O2 — CID 156609607

IUPAC6-(cyclopropylmethoxy)-1-(5,6-dimethylpyrimidin-4-yl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole
SMILESCOC12CCC(OCC3CC3)CC1N(c1ncnc(C)c1C)CC2
InChIInChI=1S/C19H29N3O2/c1-13-14(2)20-12-21-18(13)22-9-8-19(23-3)7-6-16(10-17(19)22)24-11-15-4-5-15/h12,15-17H,4-11H2,1-3H3
InChIKeyAZLYGBBEJZJDTB-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.04
Rot. Bonds5

About 6-(cyclopropylmethoxy)-1-(5,6-dimethylpyrimidin-4-yl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole

6-(cyclopropylmethoxy)-1-(5,6-dimethylpyrimidin-4-yl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole (PubChem CID 156609607) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 6-(cyclopropylmethoxy)-1-(5,6-dimethylpyrimidin-4-yl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole.

Molecular Properties

Compound Name6-(cyclopropylmethoxy)-1-(5,6-dimethylpyrimidin-4-yl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole
PubChem CID156609607
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name6-(cyclopropylmethoxy)-1-(5,6-dimethylpyrimidin-4-yl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole
SMILESCOC12CCC(OCC3CC3)CC1N(c1ncnc(C)c1C)CC2
InChIInChI=1S/C19H29N3O2/c1-13-14(2)20-12-21-18(13)22-9-8-19(23-3)7-6-16(10-17(19)22)24-11-15-4-5-15/h12,15-17H,4-11H2,1-3H3
InChIKeyAZLYGBBEJZJDTB-UHFFFAOYSA-N
XLogP3.04
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]pyrazine-2-carboxamide
CID 119072532
[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone
CID 118768700
(3aR,6S,7aS)-6-(cyclopropylmethoxy)-1-[2-(1H-imidazol-2-yl)ethyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 118781216
5-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-N-ethylpyrimidin-2-amine
CID 119060248
1-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(3,5-difluorophenyl)ethanone
CID 119070041
1-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-phenoxyethanone
CID 119065202
1-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 119073133
(3aR,6R,7aS)-6-(cyclopropylmethoxy)-1-[(2,4-difluorophenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119066647
[(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-methoxy-6-methylphenyl)methanone
CID 119067842
[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(6-methylquinolin-4-yl)methanone
CID 119061079
2-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]benzoic acid
CID 119061304
3-[2-[(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]ethyl]-1H-imidazol-2-one
CID 118780233

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethoxy)-1-(5,6-dimethylpyrimidin-4-yl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole?
The IUPAC name of 6-(cyclopropylmethoxy)-1-(5,6-dimethylpyrimidin-4-yl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole (CID 156609607) is 6-(cyclopropylmethoxy)-1-(5,6-dimethylpyrimidin-4-yl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole.
What is the SMILES notation for 6-(cyclopropylmethoxy)-1-(5,6-dimethylpyrimidin-4-yl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole?
The canonical SMILES for 6-(cyclopropylmethoxy)-1-(5,6-dimethylpyrimidin-4-yl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole is COC12CCC(OCC3CC3)CC1N(c1ncnc(C)c1C)CC2.
What is the InChIKey of 6-(cyclopropylmethoxy)-1-(5,6-dimethylpyrimidin-4-yl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole?
The InChIKey is AZLYGBBEJZJDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-13-14(2)20-12-21-18(13)22-9-8-19(23-3)7-6-16(10-17(19)22)24-11-15-4-5-15/h12,15-17H,4-11H2,1-3H3.
What are the key properties of 6-(cyclopropylmethoxy)-1-(5,6-dimethylpyrimidin-4-yl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole?
6-(cyclopropylmethoxy)-1-(5,6-dimethylpyrimidin-4-yl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole has a molecular weight of 331.46 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylmethoxy)-1-(5,6-dimethylpyrimidin-4-yl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole is sourced from PubChem (CID 156609607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).