3-chloro-N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide

C27H30ClN6O+ — CID 155750205

IUPAC3-chloro-N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide
SMILESCC[N+]1=Cc2ncc(NC(C)c3cccc(NC(=O)c4ccc(CN5CCCC5)c(Cl)c4)c3)nc21
InChIInChI=1S/C27H29ClN6O/c1-3-34-17-24-26(34)32-25(15-29-24)30-18(2)19-7-6-8-22(13-19)31-27(35)20-9-10-21(23(28)14-20)16-33-11-4-5-12-33/h6-10,13-15,17-18H,3-5,11-12,16H2,1-2H3,(H,31,35)/p+1
InChIKeyFRMAWEGNEDATPL-UHFFFAOYSA-O
MW490.03 g/mol
LogP5.25
Rot. Bonds8

About 3-chloro-N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide

3-chloro-N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide (PubChem CID 155750205) has the molecular formula C27H30ClN6O+ and a molecular weight of 490.03 g/mol. Its IUPAC name is 3-chloro-N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide
PubChem CID155750205
Molecular FormulaC27H30ClN6O+
Molecular Weight490.03 g/mol
Exact Mass489.22
IUPAC Name3-chloro-N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide
SMILESCC[N+]1=Cc2ncc(NC(C)c3cccc(NC(=O)c4ccc(CN5CCCC5)c(Cl)c4)c3)nc21
InChIInChI=1S/C27H29ClN6O/c1-3-34-17-24-26(34)32-25(15-29-24)30-18(2)19-7-6-8-22(13-19)31-27(35)20-9-10-21(23(28)14-20)16-33-11-4-5-12-33/h6-10,13-15,17-18H,3-5,11-12,16H2,1-2H3,(H,31,35)/p+1
InChIKeyFRMAWEGNEDATPL-UHFFFAOYSA-O
XLogP5.25
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.03
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-chloro-N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide?
The IUPAC name of 3-chloro-N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide (CID 155750205) is 3-chloro-N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide.
What is the SMILES notation for 3-chloro-N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide?
The canonical SMILES for 3-chloro-N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide is CC[N+]1=Cc2ncc(NC(C)c3cccc(NC(=O)c4ccc(CN5CCCC5)c(Cl)c4)c3)nc21.
What is the InChIKey of 3-chloro-N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide?
The InChIKey is FRMAWEGNEDATPL-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H29ClN6O/c1-3-34-17-24-26(34)32-25(15-29-24)30-18(2)19-7-6-8-22(13-19)31-27(35)20-9-10-21(23(28)14-20)16-33-11-4-5-12-33/h6-10,13-15,17-18H,3-5,11-12,16H2,1-2H3,(H,31,35)/p+1.
What are the key properties of 3-chloro-N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide?
3-chloro-N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide has a molecular weight of 490.03 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide is sourced from PubChem (CID 155750205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).