2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-N-[4-chloro-2-(2-chlorobenzoyl)cyclohexa-2,4-dien-1-yl]acetamide

C37H28Cl2N2O2 — CID 134221001

IUPAC2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-N-[4-chloro-2-(2-chlorobenzoyl)cyclohexa-2,4-dien-1-yl]acetamide
SMILESO=C(CN1Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1)NC1CC=C(Cl)C=C1C(=O)c1ccccc1Cl
InChIInChI=1S/C37H28Cl2N2O2/c38-27-17-18-33(31(19-27)37(43)30-11-5-6-12-32(30)39)40-34(42)22-41-20-25-15-13-23-7-1-3-9-28(23)35(25)36-26(21-41)16-14-24-8-2-4-10-29(24)36/h1-17,19,33H,18,20-22H2,(H,40,42)
InChIKeyLVUBHRRNPRJZCE-UHFFFAOYSA-N
MW603.55 g/mol
LogP8.45
Rot. Bonds5

About 2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-N-[4-chloro-2-(2-chlorobenzoyl)cyclohexa-2,4-dien-1-yl]acetamide

2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-N-[4-chloro-2-(2-chlorobenzoyl)cyclohexa-2,4-dien-1-yl]acetamide (PubChem CID 134221001) has the molecular formula C37H28Cl2N2O2 and a molecular weight of 603.55 g/mol. Its IUPAC name is 2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-N-[4-chloro-2-(2-chlorobenzoyl)cyclohexa-2,4-dien-1-yl]acetamide.

Molecular Properties

Compound Name2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-N-[4-chloro-2-(2-chlorobenzoyl)cyclohexa-2,4-dien-1-yl]acetamide
PubChem CID134221001
Molecular FormulaC37H28Cl2N2O2
Molecular Weight603.55 g/mol
Exact Mass602.15
IUPAC Name2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-N-[4-chloro-2-(2-chlorobenzoyl)cyclohexa-2,4-dien-1-yl]acetamide
SMILESO=C(CN1Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1)NC1CC=C(Cl)C=C1C(=O)c1ccccc1Cl
InChIInChI=1S/C37H28Cl2N2O2/c38-27-17-18-33(31(19-27)37(43)30-11-5-6-12-32(30)39)40-34(42)22-41-20-25-15-13-23-7-1-3-9-28(23)35(25)36-26(21-41)16-14-24-8-2-4-10-29(24)36/h1-17,19,33H,18,20-22H2,(H,40,42)
InChIKeyLVUBHRRNPRJZCE-UHFFFAOYSA-N
XLogP8.45
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.55
LogP ≤ 58.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-N-[4-chloro-2-(2-chlorobenzoyl)cyclohexa-2,4-dien-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-N-[4-chloro-2-(2-chlorobenzoyl)cyclohexa-2,4-dien-1-yl]acetamide?
The IUPAC name of 2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-N-[4-chloro-2-(2-chlorobenzoyl)cyclohexa-2,4-dien-1-yl]acetamide (CID 134221001) is 2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-N-[4-chloro-2-(2-chlorobenzoyl)cyclohexa-2,4-dien-1-yl]acetamide.
What is the SMILES notation for 2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-N-[4-chloro-2-(2-chlorobenzoyl)cyclohexa-2,4-dien-1-yl]acetamide?
The canonical SMILES for 2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-N-[4-chloro-2-(2-chlorobenzoyl)cyclohexa-2,4-dien-1-yl]acetamide is O=C(CN1Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1)NC1CC=C(Cl)C=C1C(=O)c1ccccc1Cl.
What is the InChIKey of 2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-N-[4-chloro-2-(2-chlorobenzoyl)cyclohexa-2,4-dien-1-yl]acetamide?
The InChIKey is LVUBHRRNPRJZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28Cl2N2O2/c38-27-17-18-33(31(19-27)37(43)30-11-5-6-12-32(30)39)40-34(42)22-41-20-25-15-13-23-7-1-3-9-28(23)35(25)36-26(21-41)16-14-24-8-2-4-10-29(24)36/h1-17,19,33H,18,20-22H2,(H,40,42).
What are the key properties of 2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-N-[4-chloro-2-(2-chlorobenzoyl)cyclohexa-2,4-dien-1-yl]acetamide?
2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-N-[4-chloro-2-(2-chlorobenzoyl)cyclohexa-2,4-dien-1-yl]acetamide has a molecular weight of 603.55 g/mol, XLogP of 8.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-N-[4-chloro-2-(2-chlorobenzoyl)cyclohexa-2,4-dien-1-yl]acetamide is sourced from PubChem (CID 134221001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).