1-(1,3-benzodioxol-5-yl)-N-[5-[(3-methoxyphenyl)-pyrrolidin-1-ylmethyl]-2-pyridinyl]cyclopropane-1-carboxamide

C28H29N3O4 — CID 174730912

IUPAC1-(1,3-benzodioxol-5-yl)-N-[5-[(3-methoxyphenyl)-pyrrolidin-1-ylmethyl]-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCOc1cccc(C(c2ccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2)N2CCCC2)c1
InChIInChI=1S/C28H29N3O4/c1-33-22-6-4-5-19(15-22)26(31-13-2-3-14-31)20-7-10-25(29-17-20)30-27(32)28(11-12-28)21-8-9-23-24(16-21)35-18-34-23/h4-10,15-17,26H,2-3,11-14,18H2,1H3,(H,29,30,32)
InChIKeyXTAICCOROLFGPA-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.67
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-N-[5-[(3-methoxyphenyl)-pyrrolidin-1-ylmethyl]-2-pyridinyl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[5-[(3-methoxyphenyl)-pyrrolidin-1-ylmethyl]-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 174730912) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[5-[(3-methoxyphenyl)-pyrrolidin-1-ylmethyl]-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[5-[(3-methoxyphenyl)-pyrrolidin-1-ylmethyl]-2-pyridinyl]cyclopropane-1-carboxamide
PubChem CID174730912
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[5-[(3-methoxyphenyl)-pyrrolidin-1-ylmethyl]-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCOc1cccc(C(c2ccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2)N2CCCC2)c1
InChIInChI=1S/C28H29N3O4/c1-33-22-6-4-5-19(15-22)26(31-13-2-3-14-31)20-7-10-25(29-17-20)30-27(32)28(11-12-28)21-8-9-23-24(16-21)35-18-34-23/h4-10,15-17,26H,2-3,11-14,18H2,1H3,(H,29,30,32)
InChIKeyXTAICCOROLFGPA-UHFFFAOYSA-N
XLogP4.67
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-methoxyphenyl)-pyrrolidin-1-ylmethyl]-2-pyridinyl]ethanone
CID 147471865
1-(1,3-benzodioxol-5-yl)-N-[5-[phenyl(piperidin-1-yl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58554370
1-(1,3-benzodioxol-5-yl)-N-[4-[(4-methoxyphenyl)-morpholin-4-ylmethyl]cyclopenta-1,3-dien-1-yl]cyclopropane-1-carboxamide
CID 59765233
1-(1,3-benzodioxol-5-yl)-N-[6-(2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide
CID 59166167
6-[(3-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1,3-benzodioxol-5-ol
CID 5135683
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-(3-hydroxyphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 159388844
1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chloro-6-ethenylphenyl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 118327622
1-(1,3-benzodioxol-5-yl)-N-[5-(4-methylsulfonylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide
CID 16678732
1-(1,3-benzodioxol-5-yl)-N-[5-[3-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 59272539
1-(1,3-benzodioxol-5-yl)-N-[6-(3-propan-2-yloxyphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 159418903

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-[(3-methoxyphenyl)-pyrrolidin-1-ylmethyl]-2-pyridinyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-[(3-methoxyphenyl)-pyrrolidin-1-ylmethyl]-2-pyridinyl]cyclopropane-1-carboxamide (CID 174730912) is 1-(1,3-benzodioxol-5-yl)-N-[5-[(3-methoxyphenyl)-pyrrolidin-1-ylmethyl]-2-pyridinyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[5-[(3-methoxyphenyl)-pyrrolidin-1-ylmethyl]-2-pyridinyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[5-[(3-methoxyphenyl)-pyrrolidin-1-ylmethyl]-2-pyridinyl]cyclopropane-1-carboxamide is COc1cccc(C(c2ccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2)N2CCCC2)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[5-[(3-methoxyphenyl)-pyrrolidin-1-ylmethyl]-2-pyridinyl]cyclopropane-1-carboxamide?
The InChIKey is XTAICCOROLFGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-33-22-6-4-5-19(15-22)26(31-13-2-3-14-31)20-7-10-25(29-17-20)30-27(32)28(11-12-28)21-8-9-23-24(16-21)35-18-34-23/h4-10,15-17,26H,2-3,11-14,18H2,1H3,(H,29,30,32).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[5-[(3-methoxyphenyl)-pyrrolidin-1-ylmethyl]-2-pyridinyl]cyclopropane-1-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[5-[(3-methoxyphenyl)-pyrrolidin-1-ylmethyl]-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 471.56 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[5-[(3-methoxyphenyl)-pyrrolidin-1-ylmethyl]-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 174730912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).