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-(N-methyl-C-phenylcarbonimidoyl)phenyl]-N-methylacetamide

C39H32ClN3O — CID 121275286

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-(N-methyl-C-phenylcarbonimidoyl)phenyl]-N-methylacetamide
SMILESC/N=C(\c1ccccc1)c1cc(Cl)ccc1N(C)C(=O)CN1Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1
InChIInChI=1S/C39H32ClN3O/c1-41-39(28-12-4-3-5-13-28)34-22-31(40)20-21-35(34)42(2)36(44)25-43-23-29-18-16-26-10-6-8-14-32(26)37(29)38-30(24-43)19-17-27-11-7-9-15-33(27)38/h3-22H,23-25H2,1-2H3/b41-39+
InChIKeyDEDGDDWLCJKRGK-OHYVAXEESA-N
MW594.16 g/mol
LogP8.76
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-(N-methyl-C-phenylcarbonimidoyl)phenyl]-N-methylacetamide

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-(N-methyl-C-phenylcarbonimidoyl)phenyl]-N-methylacetamide (PubChem CID 121275286) has the molecular formula C39H32ClN3O and a molecular weight of 594.16 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-(N-methyl-C-phenylcarbonimidoyl)phenyl]-N-methylacetamide.

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-(N-methyl-C-phenylcarbonimidoyl)phenyl]-N-methylacetamide
PubChem CID121275286
Molecular FormulaC39H32ClN3O
Molecular Weight594.16 g/mol
Exact Mass593.22
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-(N-methyl-C-phenylcarbonimidoyl)phenyl]-N-methylacetamide
SMILESC/N=C(\c1ccccc1)c1cc(Cl)ccc1N(C)C(=O)CN1Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1
InChIInChI=1S/C39H32ClN3O/c1-41-39(28-12-4-3-5-13-28)34-22-31(40)20-21-35(34)42(2)36(44)25-43-23-29-18-16-26-10-6-8-14-32(26)37(29)38-30(24-43)19-17-27-11-7-9-15-33(27)38/h3-22H,23-25H2,1-2H3/b41-39+
InChIKeyDEDGDDWLCJKRGK-OHYVAXEESA-N
XLogP8.76
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.16
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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-(N-methyl-C-phenylcarbonimidoyl)phenyl]-N-methylacetamide with MolForge

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Related Compounds

2-[[[2-[[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)acetyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]propanoic acid
CID 140697587
[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)acetyl]-[2-[N-[(1S)-1-carboxyethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]azanide;nickel(2+)
CID 140697577
(2R)-2-[[[2-[[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)acetyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]pentanedioic acid
CID 76900602
(2S)-6-amino-2-[[[2-[[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)acetyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]hexanoic acid
CID 140697597
[2-[N-[(1R)-4-amino-1-carboxy-4-oxobutyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[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)acetyl]azanide;nickel(2+)
CID 140697572
butanoic acid;N-[2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl]benzamide
CID 21153641
5-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]-2-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]benzamide
CID 90981549
2-[methyl-(2-piperazin-1-ylacetyl)amino]benzoic acid
CID 61158983
N-methyl-2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-N-phenylacetamide
CID 35251820
N-(2-amino-5-chlorophenyl)-N-methyl-2-phenylsulfanylacetamide
CID 107465805
ethyl 5-chloro-2-[methyl-[3-(N-methylanilino)-3-sulfanylidenepropanoyl]amino]benzoate
CID 11058568
5-chloro-2-(N-ethylanilino)benzoic acid
CID 63512751

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-(N-methyl-C-phenylcarbonimidoyl)phenyl]-N-methylacetamide?
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-(N-methyl-C-phenylcarbonimidoyl)phenyl]-N-methylacetamide (CID 121275286) 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-(N-methyl-C-phenylcarbonimidoyl)phenyl]-N-methylacetamide.
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-(N-methyl-C-phenylcarbonimidoyl)phenyl]-N-methylacetamide?
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-(N-methyl-C-phenylcarbonimidoyl)phenyl]-N-methylacetamide is C/N=C(\c1ccccc1)c1cc(Cl)ccc1N(C)C(=O)CN1Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1.
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-(N-methyl-C-phenylcarbonimidoyl)phenyl]-N-methylacetamide?
The InChIKey is DEDGDDWLCJKRGK-OHYVAXEESA-N. The full InChI is InChI=1S/C39H32ClN3O/c1-41-39(28-12-4-3-5-13-28)34-22-31(40)20-21-35(34)42(2)36(44)25-43-23-29-18-16-26-10-6-8-14-32(26)37(29)38-30(24-43)19-17-27-11-7-9-15-33(27)38/h3-22H,23-25H2,1-2H3/b41-39+.
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-(N-methyl-C-phenylcarbonimidoyl)phenyl]-N-methylacetamide?
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-(N-methyl-C-phenylcarbonimidoyl)phenyl]-N-methylacetamide has a molecular weight of 594.16 g/mol, XLogP of 8.76, 5 rotatable bonds, 0 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-(N-methyl-C-phenylcarbonimidoyl)phenyl]-N-methylacetamide is sourced from PubChem (CID 121275286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).