13-pyridin-4-yl-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-10,16-dicarboxylic acid;hydrochloride

C29H21ClN2O4 — CID 118904992

IUPAC13-pyridin-4-yl-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-10,16-dicarboxylic acid;hydrochloride
SMILESCl.O=C(O)c1cc2ccccc2c2c1CN(c1ccncc1)Cc1c(C(=O)O)cc3ccccc3c1-2
InChIInChI=1S/C29H20N2O4.ClH/c32-28(33)22-13-17-5-1-3-7-20(17)26-24(22)15-31(19-9-11-30-12-10-19)16-25-23(29(34)35)14-18-6-2-4-8-21(18)27(25)26;/h1-14H,15-16H2,(H,32,33)(H,34,35);1H
InChIKeyXGNQICWWYXOHAV-UHFFFAOYSA-N
MW496.95 g/mol
LogP6.39
Rot. Bonds3

About 13-pyridin-4-yl-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-10,16-dicarboxylic acid;hydrochloride

13-pyridin-4-yl-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-10,16-dicarboxylic acid;hydrochloride (PubChem CID 118904992) has the molecular formula C29H21ClN2O4 and a molecular weight of 496.95 g/mol. Its IUPAC name is 13-pyridin-4-yl-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-10,16-dicarboxylic acid;hydrochloride.

Molecular Properties

Compound Name13-pyridin-4-yl-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-10,16-dicarboxylic acid;hydrochloride
PubChem CID118904992
Molecular FormulaC29H21ClN2O4
Molecular Weight496.95 g/mol
Exact Mass496.12
IUPAC Name13-pyridin-4-yl-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-10,16-dicarboxylic acid;hydrochloride
SMILESCl.O=C(O)c1cc2ccccc2c2c1CN(c1ccncc1)Cc1c(C(=O)O)cc3ccccc3c1-2
InChIInChI=1S/C29H20N2O4.ClH/c32-28(33)22-13-17-5-1-3-7-20(17)26-24(22)15-31(19-9-11-30-12-10-19)16-25-23(29(34)35)14-18-6-2-4-8-21(18)27(25)26;/h1-14H,15-16H2,(H,32,33)(H,34,35);1H
InChIKeyXGNQICWWYXOHAV-UHFFFAOYSA-N
XLogP6.39
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.95
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 13-pyridin-4-yl-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-10,16-dicarboxylic acid;hydrochloride with MolForge

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Related Compounds

4-[7,7,10,10-Tetramethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 9826902
4-[[3-[2-(Aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoic acid
CID 118737374
5-(Pyridin-4-yl)-1-naphthoic Acid
CID 22118910
3-[2-(Aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoic acid
CID 67411145
3-[4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 136166841
4-[4-[(1R,3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 136166852
4-[4-[(1S,3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 136166950
4-[4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 136167037
phenyl(2-pyridinyl)methanone O-1-naphthoyloxime
CID 5507230
4-[13,13,16,16-Tetramethyl-3-(pyridin-3-ylmethyl)-3-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),2(6),4,10,12(17)-pentaen-5-yl]benzoic acid
CID 9983612
4-[7,7,10,10-Tetramethyl-1-(2-pyridin-2-ylethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 10051862
3-[2-(Aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoic acid
CID 72547020

Frequently Asked Questions

What is the IUPAC name of 13-pyridin-4-yl-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-10,16-dicarboxylic acid;hydrochloride?
The IUPAC name of 13-pyridin-4-yl-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-10,16-dicarboxylic acid;hydrochloride (CID 118904992) is 13-pyridin-4-yl-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-10,16-dicarboxylic acid;hydrochloride.
What is the SMILES notation for 13-pyridin-4-yl-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-10,16-dicarboxylic acid;hydrochloride?
The canonical SMILES for 13-pyridin-4-yl-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-10,16-dicarboxylic acid;hydrochloride is Cl.O=C(O)c1cc2ccccc2c2c1CN(c1ccncc1)Cc1c(C(=O)O)cc3ccccc3c1-2.
What is the InChIKey of 13-pyridin-4-yl-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-10,16-dicarboxylic acid;hydrochloride?
The InChIKey is XGNQICWWYXOHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N2O4.ClH/c32-28(33)22-13-17-5-1-3-7-20(17)26-24(22)15-31(19-9-11-30-12-10-19)16-25-23(29(34)35)14-18-6-2-4-8-21(18)27(25)26;/h1-14H,15-16H2,(H,32,33)(H,34,35);1H.
What are the key properties of 13-pyridin-4-yl-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-10,16-dicarboxylic acid;hydrochloride?
13-pyridin-4-yl-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-10,16-dicarboxylic acid;hydrochloride has a molecular weight of 496.95 g/mol, XLogP of 6.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-pyridin-4-yl-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-10,16-dicarboxylic acid;hydrochloride is sourced from PubChem (CID 118904992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).