1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-methoxyphenyl)-pyrrolidin-1-ylmethyl]-2-pyridinyl]ethanone

C29H30N2O4 — CID 147471865

IUPAC1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-methoxyphenyl)-pyrrolidin-1-ylmethyl]-2-pyridinyl]ethanone
SMILESCOc1ccccc1C(c1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1)N1CCCC1
InChIInChI=1S/C29H30N2O4/c1-33-24-7-3-2-6-23(24)28(31-14-4-5-15-31)20-8-10-22(30-18-20)17-27(32)29(12-13-29)21-9-11-25-26(16-21)35-19-34-25/h2-3,6-11,16,18,28H,4-5,12-15,17,19H2,1H3
InChIKeyFBYAHNHSYBEBBK-UHFFFAOYSA-N
MW470.57 g/mol
LogP4.85
Rot. Bonds8

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-methoxyphenyl)-pyrrolidin-1-ylmethyl]-2-pyridinyl]ethanone

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-methoxyphenyl)-pyrrolidin-1-ylmethyl]-2-pyridinyl]ethanone (PubChem CID 147471865) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-methoxyphenyl)-pyrrolidin-1-ylmethyl]-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-methoxyphenyl)-pyrrolidin-1-ylmethyl]-2-pyridinyl]ethanone
PubChem CID147471865
Molecular FormulaC29H30N2O4
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-methoxyphenyl)-pyrrolidin-1-ylmethyl]-2-pyridinyl]ethanone
SMILESCOc1ccccc1C(c1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1)N1CCCC1
InChIInChI=1S/C29H30N2O4/c1-33-24-7-3-2-6-23(24)28(31-14-4-5-15-31)20-8-10-22(30-18-20)17-27(32)29(12-13-29)21-9-11-25-26(16-21)35-19-34-25/h2-3,6-11,16,18,28H,4-5,12-15,17,19H2,1H3
InChIKeyFBYAHNHSYBEBBK-UHFFFAOYSA-N
XLogP4.85
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]-(2-methoxyphenyl)methyl] methanesulfonate
CID 157468124
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3,4-dimethoxyphenyl)-2-pyridinyl]ethanone
CID 58347066
1-(1,3-benzodioxol-5-yl)-N-[5-[(3-methoxyphenyl)-pyrrolidin-1-ylmethyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 174730912
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[dimethylamino-(2-methoxyphenyl)methyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2,6-dimethylmorpholin-4-yl)-(2-methoxyphenyl)methyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[[4-(2-methoxyethyl)piperazin-1-yl]-(2-methoxyphenyl)methyl]-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-(4-methyl-2-pyridinyl)cyclopropane-1-carboxamide;N-(6-ethyl-2-pyridinyl)-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;molecular hydrogen
CID 158126091
4-[1,3-benzodioxol-5-yl-(2-methoxyphenyl)methyl]morpholine
CID 135368630
2-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzoic acid;molecular hydrogen
CID 158089108
1-[1,3-benzodioxol-5-yl-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4035445
1-(1,3-benzodioxol-5-yl)-N-[5-[(4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58554431
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-methoxybenzoyl)-2-pyridinyl]ethanone
CID 158332254
4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzaldehyde
CID 123753281
1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-(2-chlorophenyl)-piperidin-1-ylmethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58609789
1-(1,3-benzodioxol-5-yl)-N-[5-[phenyl(piperidin-1-yl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58554370

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-methoxyphenyl)-pyrrolidin-1-ylmethyl]-2-pyridinyl]ethanone?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-methoxyphenyl)-pyrrolidin-1-ylmethyl]-2-pyridinyl]ethanone (CID 147471865) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-methoxyphenyl)-pyrrolidin-1-ylmethyl]-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-methoxyphenyl)-pyrrolidin-1-ylmethyl]-2-pyridinyl]ethanone?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-methoxyphenyl)-pyrrolidin-1-ylmethyl]-2-pyridinyl]ethanone is COc1ccccc1C(c1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1)N1CCCC1.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-methoxyphenyl)-pyrrolidin-1-ylmethyl]-2-pyridinyl]ethanone?
The InChIKey is FBYAHNHSYBEBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-33-24-7-3-2-6-23(24)28(31-14-4-5-15-31)20-8-10-22(30-18-20)17-27(32)29(12-13-29)21-9-11-25-26(16-21)35-19-34-25/h2-3,6-11,16,18,28H,4-5,12-15,17,19H2,1H3.
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-methoxyphenyl)-pyrrolidin-1-ylmethyl]-2-pyridinyl]ethanone?
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-methoxyphenyl)-pyrrolidin-1-ylmethyl]-2-pyridinyl]ethanone has a molecular weight of 470.57 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-methoxyphenyl)-pyrrolidin-1-ylmethyl]-2-pyridinyl]ethanone is sourced from PubChem (CID 147471865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).