5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide

C29H32N4O3 — CID 171477032

IUPAC5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide
SMILESCc1ccc(N2CCN(CCO)CC2)cc1C(=O)NC1(c2ccc3c4c(cccc24)C(=O)N3C)CC1
InChIInChI=1S/C29H32N4O3/c1-19-6-7-20(33-14-12-32(13-15-33)16-17-34)18-23(19)27(35)30-29(10-11-29)24-8-9-25-26-21(24)4-3-5-22(26)28(36)31(25)2/h3-9,18,34H,10-17H2,1-2H3,(H,30,35)
InChIKeyIDGUXKZNWXHXAR-UHFFFAOYSA-N
MW484.60 g/mol
LogP3.27
Rot. Bonds6

About 5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide

5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide (PubChem CID 171477032) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is 5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide.

Molecular Properties

Compound Name5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide
PubChem CID171477032
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC Name5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide
SMILESCc1ccc(N2CCN(CCO)CC2)cc1C(=O)NC1(c2ccc3c4c(cccc24)C(=O)N3C)CC1
InChIInChI=1S/C29H32N4O3/c1-19-6-7-20(33-14-12-32(13-15-33)16-17-34)18-23(19)27(35)30-29(10-11-29)24-8-9-25-26-21(24)4-3-5-22(26)28(36)31(25)2/h3-9,18,34H,10-17H2,1-2H3,(H,30,35)
InChIKeyIDGUXKZNWXHXAR-UHFFFAOYSA-N
XLogP3.27
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide?
The IUPAC name of 5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide (CID 171477032) is 5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide.
What is the SMILES notation for 5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide?
The canonical SMILES for 5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide is Cc1ccc(N2CCN(CCO)CC2)cc1C(=O)NC1(c2ccc3c4c(cccc24)C(=O)N3C)CC1.
What is the InChIKey of 5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide?
The InChIKey is IDGUXKZNWXHXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3/c1-19-6-7-20(33-14-12-32(13-15-33)16-17-34)18-23(19)27(35)30-29(10-11-29)24-8-9-25-26-21(24)4-3-5-22(26)28(36)31(25)2/h3-9,18,34H,10-17H2,1-2H3,(H,30,35).
What are the key properties of 5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide?
5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide has a molecular weight of 484.60 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide is sourced from PubChem (CID 171477032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).