N-[1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]cyclopropanecarboxamide

C29H36N4O5 — CID 44565609

IUPACN-[1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]cyclopropanecarboxamide
SMILESCOc1cccc(CN(C(=O)C2CC2)C2CC(C(=O)N3CCNCC3)N(Cc3ccc4c(c3)OCO4)C2)c1
InChIInChI=1S/C29H36N4O5/c1-36-24-4-2-3-20(13-24)17-33(28(34)22-6-7-22)23-15-25(29(35)31-11-9-30-10-12-31)32(18-23)16-21-5-8-26-27(14-21)38-19-37-26/h2-5,8,13-14,22-23,25,30H,6-7,9-12,15-19H2,1H3
InChIKeySGJUACHBLJMCQR-UHFFFAOYSA-N
MW520.63 g/mol
LogP2.24
Rot. Bonds8

About N-[1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]cyclopropanecarboxamide

N-[1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]cyclopropanecarboxamide (PubChem CID 44565609) has the molecular formula C29H36N4O5 and a molecular weight of 520.63 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]cyclopropanecarboxamide
PubChem CID44565609
Molecular FormulaC29H36N4O5
Molecular Weight520.63 g/mol
Exact Mass520.27
IUPAC NameN-[1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]cyclopropanecarboxamide
SMILESCOc1cccc(CN(C(=O)C2CC2)C2CC(C(=O)N3CCNCC3)N(Cc3ccc4c(c3)OCO4)C2)c1
InChIInChI=1S/C29H36N4O5/c1-36-24-4-2-3-20(13-24)17-33(28(34)22-6-7-22)23-15-25(29(35)31-11-9-30-10-12-31)32(18-23)16-21-5-8-26-27(14-21)38-19-37-26/h2-5,8,13-14,22-23,25,30H,6-7,9-12,15-19H2,1H3
InChIKeySGJUACHBLJMCQR-UHFFFAOYSA-N
XLogP2.24
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]cyclopropanecarboxamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]cyclopropanecarboxamide (CID 44565609) is N-[1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]cyclopropanecarboxamide is COc1cccc(CN(C(=O)C2CC2)C2CC(C(=O)N3CCNCC3)N(Cc3ccc4c(c3)OCO4)C2)c1.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]cyclopropanecarboxamide?
The InChIKey is SGJUACHBLJMCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O5/c1-36-24-4-2-3-20(13-24)17-33(28(34)22-6-7-22)23-15-25(29(35)31-11-9-30-10-12-31)32(18-23)16-21-5-8-26-27(14-21)38-19-37-26/h2-5,8,13-14,22-23,25,30H,6-7,9-12,15-19H2,1H3.
What are the key properties of N-[1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]cyclopropanecarboxamide?
N-[1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]cyclopropanecarboxamide has a molecular weight of 520.63 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]cyclopropanecarboxamide is sourced from PubChem (CID 44565609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).