2-[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]piperazin-1-yl]ethanol

C25H29ClN8O — CID 58300043

IUPAC2-[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]piperazin-1-yl]ethanol
SMILESOCCN1CCN(c2ccc(Nc3ncc4c5ccnc(Cl)c5n(C5CCCC5)c4n3)nc2)CC1
InChIInChI=1S/C25H29ClN8O/c26-23-22-19(7-8-27-23)20-16-29-25(31-24(20)34(22)17-3-1-2-4-17)30-21-6-5-18(15-28-21)33-11-9-32(10-12-33)13-14-35/h5-8,15-17,35H,1-4,9-14H2,(H,28,29,30,31)
InChIKeyFVABXVRUELQSAP-UHFFFAOYSA-N
MW493.02 g/mol
LogP4.00
Rot. Bonds6

About 2-[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]piperazin-1-yl]ethanol

2-[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]piperazin-1-yl]ethanol (PubChem CID 58300043) has the molecular formula C25H29ClN8O and a molecular weight of 493.02 g/mol. Its IUPAC name is 2-[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]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[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]piperazin-1-yl]ethanol
PubChem CID58300043
Molecular FormulaC25H29ClN8O
Molecular Weight493.02 g/mol
Exact Mass492.22
IUPAC Name2-[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]piperazin-1-yl]ethanol
SMILESOCCN1CCN(c2ccc(Nc3ncc4c5ccnc(Cl)c5n(C5CCCC5)c4n3)nc2)CC1
InChIInChI=1S/C25H29ClN8O/c26-23-22-19(7-8-27-23)20-16-29-25(31-24(20)34(22)17-3-1-2-4-17)30-21-6-5-18(15-28-21)33-11-9-32(10-12-33)13-14-35/h5-8,15-17,35H,1-4,9-14H2,(H,28,29,30,31)
InChIKeyFVABXVRUELQSAP-UHFFFAOYSA-N
XLogP4.00
TPSA95.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.02
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[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]piperazin-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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]piperazin-1-yl]ethanol?
The IUPAC name of 2-[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]piperazin-1-yl]ethanol (CID 58300043) is 2-[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]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[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]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[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]piperazin-1-yl]ethanol is OCCN1CCN(c2ccc(Nc3ncc4c5ccnc(Cl)c5n(C5CCCC5)c4n3)nc2)CC1.
What is the InChIKey of 2-[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]piperazin-1-yl]ethanol?
The InChIKey is FVABXVRUELQSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN8O/c26-23-22-19(7-8-27-23)20-16-29-25(31-24(20)34(22)17-3-1-2-4-17)30-21-6-5-18(15-28-21)33-11-9-32(10-12-33)13-14-35/h5-8,15-17,35H,1-4,9-14H2,(H,28,29,30,31).
What are the key properties of 2-[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]piperazin-1-yl]ethanol?
2-[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]piperazin-1-yl]ethanol has a molecular weight of 493.02 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]piperazin-1-yl]ethanol is sourced from PubChem (CID 58300043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).