4-[6-[(10-chloro-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylic acid

C24H25ClN8O2 — CID 87318755

IUPAC4-[6-[(10-chloro-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ccc(Nc3ncc4c5ccnc(Cl)c5n(C5CCCC5)c4n3)nc2)CC1
InChIInChI=1S/C24H25ClN8O2/c25-21-20-17(7-8-26-21)18-14-28-23(30-22(18)33(20)15-3-1-2-4-15)29-19-6-5-16(13-27-19)31-9-11-32(12-10-31)24(34)35/h5-8,13-15H,1-4,9-12H2,(H,34,35)(H,27,28,29,30)
InChIKeyLBUMNYBERNGUKA-UHFFFAOYSA-N
MW492.97 g/mol
LogP4.69
Rot. Bonds4

About 4-[6-[(10-chloro-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylic acid

4-[6-[(10-chloro-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 87318755) has the molecular formula C24H25ClN8O2 and a molecular weight of 492.97 g/mol. Its IUPAC name is 4-[6-[(10-chloro-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-[(10-chloro-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylic acid
PubChem CID87318755
Molecular FormulaC24H25ClN8O2
Molecular Weight492.97 g/mol
Exact Mass492.18
IUPAC Name4-[6-[(10-chloro-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ccc(Nc3ncc4c5ccnc(Cl)c5n(C5CCCC5)c4n3)nc2)CC1
InChIInChI=1S/C24H25ClN8O2/c25-21-20-17(7-8-26-21)18-14-28-23(30-22(18)33(20)15-3-1-2-4-15)29-19-6-5-16(13-27-19)31-9-11-32(12-10-31)24(34)35/h5-8,13-15H,1-4,9-12H2,(H,34,35)(H,27,28,29,30)
InChIKeyLBUMNYBERNGUKA-UHFFFAOYSA-N
XLogP4.69
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.97
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[6-[(10-chloro-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

10-chloro-8-cyclopentyl-N-[5-[4-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]piperazin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 88936533
2-[1-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]acetic acid
CID 58299865
4-[6-[[6-bromo-5-(bromomethyl)-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylic acid
CID 175022940
8-cyclopentyl-10-methyl-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58300068
4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylic acid
CID 67496418
8-cyclopentyl-N-[5-[4-(diethylamino)piperidin-1-yl]-2-pyridinyl]-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58300132
8-cyclopentyl-10-fluoro-N-[5-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58299808
4-[6-[[8-cyclopentyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylic acid
CID 22329866
7-cyclopentyl-2-[[5-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 142764100
8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;methyl 2-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]acetate;methyl 2-[1-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]acetate
CID 158366935
tert-butyl (2S)-4-(6-chloro-3-pyridinyl)-2-ethylpiperazine-1-carboxylate;tert-butyl (2S)-4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-2-ethylpiperazine-1-carboxylate
CID 123885365
7-cyclopentyl-2-[[5-(4-cyclopentylpiperazin-1-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 142764115

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(10-chloro-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[6-[(10-chloro-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylic acid (CID 87318755) is 4-[6-[(10-chloro-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[6-[(10-chloro-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[6-[(10-chloro-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2ccc(Nc3ncc4c5ccnc(Cl)c5n(C5CCCC5)c4n3)nc2)CC1.
What is the InChIKey of 4-[6-[(10-chloro-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is LBUMNYBERNGUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN8O2/c25-21-20-17(7-8-26-21)18-14-28-23(30-22(18)33(20)15-3-1-2-4-15)29-19-6-5-16(13-27-19)31-9-11-32(12-10-31)24(34)35/h5-8,13-15H,1-4,9-12H2,(H,34,35)(H,27,28,29,30).
What are the key properties of 4-[6-[(10-chloro-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylic acid?
4-[6-[(10-chloro-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 492.97 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(10-chloro-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 87318755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).