1-(1,3-benzodioxol-5-yl)-N-[4-[(4-methoxyphenyl)-morpholin-4-ylmethyl]cyclopenta-1,3-dien-1-yl]cyclopropane-1-carboxamide

C28H30N2O5 — CID 59765233

IUPAC1-(1,3-benzodioxol-5-yl)-N-[4-[(4-methoxyphenyl)-morpholin-4-ylmethyl]cyclopenta-1,3-dien-1-yl]cyclopropane-1-carboxamide
SMILESCOc1ccc(C(C2=CC=C(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)C2)N2CCOCC2)cc1
InChIInChI=1S/C28H30N2O5/c1-32-23-7-3-19(4-8-23)26(30-12-14-33-15-13-30)20-2-6-22(16-20)29-27(31)28(10-11-28)21-5-9-24-25(17-21)35-18-34-24/h2-9,17,26H,10-16,18H2,1H3,(H,29,31)
InChIKeySVZQPYCQPCZRRH-UHFFFAOYSA-N
MW474.56 g/mol
LogP3.86
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-N-[4-[(4-methoxyphenyl)-morpholin-4-ylmethyl]cyclopenta-1,3-dien-1-yl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[4-[(4-methoxyphenyl)-morpholin-4-ylmethyl]cyclopenta-1,3-dien-1-yl]cyclopropane-1-carboxamide (PubChem CID 59765233) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[4-[(4-methoxyphenyl)-morpholin-4-ylmethyl]cyclopenta-1,3-dien-1-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[4-[(4-methoxyphenyl)-morpholin-4-ylmethyl]cyclopenta-1,3-dien-1-yl]cyclopropane-1-carboxamide
PubChem CID59765233
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[4-[(4-methoxyphenyl)-morpholin-4-ylmethyl]cyclopenta-1,3-dien-1-yl]cyclopropane-1-carboxamide
SMILESCOc1ccc(C(C2=CC=C(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)C2)N2CCOCC2)cc1
InChIInChI=1S/C28H30N2O5/c1-32-23-7-3-19(4-8-23)26(30-12-14-33-15-13-30)20-2-6-22(16-20)29-27(31)28(10-11-28)21-5-9-24-25(17-21)35-18-34-24/h2-9,17,26H,10-16,18H2,1H3,(H,29,31)
InChIKeySVZQPYCQPCZRRH-UHFFFAOYSA-N
XLogP3.86
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.86
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]cyclopentane-1-carboxamide
CID 55526551
1-(1,3-benzodioxol-5-yl)-N-[5-[(3-methoxyphenyl)-pyrrolidin-1-ylmethyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 174730912
N-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 30530200
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 113198536
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(4-methoxyphenyl)oxane-4-carboxamide
CID 92612308
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(4-methoxyphenyl)oxane-4-carboxamide
CID 46979727
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 113198645
N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 29095184
1-(1,3-benzodioxol-5-yl)-N-(4-phenoxyphenyl)cyclopropane-1-carboxamide
CID 113198960
1-(1,3-benzodioxol-5-yl)-N-[4-ethyl-3-[4-(morpholine-4-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide
CID 59206999
1-(1,3-benzodioxol-5-yl)-N-[6-(2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide
CID 59166167

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[4-[(4-methoxyphenyl)-morpholin-4-ylmethyl]cyclopenta-1,3-dien-1-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[4-[(4-methoxyphenyl)-morpholin-4-ylmethyl]cyclopenta-1,3-dien-1-yl]cyclopropane-1-carboxamide (CID 59765233) is 1-(1,3-benzodioxol-5-yl)-N-[4-[(4-methoxyphenyl)-morpholin-4-ylmethyl]cyclopenta-1,3-dien-1-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[4-[(4-methoxyphenyl)-morpholin-4-ylmethyl]cyclopenta-1,3-dien-1-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[4-[(4-methoxyphenyl)-morpholin-4-ylmethyl]cyclopenta-1,3-dien-1-yl]cyclopropane-1-carboxamide is COc1ccc(C(C2=CC=C(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)C2)N2CCOCC2)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[4-[(4-methoxyphenyl)-morpholin-4-ylmethyl]cyclopenta-1,3-dien-1-yl]cyclopropane-1-carboxamide?
The InChIKey is SVZQPYCQPCZRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-32-23-7-3-19(4-8-23)26(30-12-14-33-15-13-30)20-2-6-22(16-20)29-27(31)28(10-11-28)21-5-9-24-25(17-21)35-18-34-24/h2-9,17,26H,10-16,18H2,1H3,(H,29,31).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[4-[(4-methoxyphenyl)-morpholin-4-ylmethyl]cyclopenta-1,3-dien-1-yl]cyclopropane-1-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[4-[(4-methoxyphenyl)-morpholin-4-ylmethyl]cyclopenta-1,3-dien-1-yl]cyclopropane-1-carboxamide has a molecular weight of 474.56 g/mol, XLogP of 3.86, 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-[4-[(4-methoxyphenyl)-morpholin-4-ylmethyl]cyclopenta-1,3-dien-1-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59765233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).