1-[1-[6-[(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]piperidin-4-yl]piperidin-4-ol

C29H36N8O — CID 58299637

IUPAC1-[1-[6-[(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]piperidin-4-yl]piperidin-4-ol
SMILESOC1CCN(C2CCN(c3ccc(Nc4ncc5c6ccncc6n(C6CCCC6)c5n4)nc3)CC2)CC1
InChIInChI=1S/C29H36N8O/c38-23-10-15-35(16-11-23)20-8-13-36(14-9-20)22-5-6-27(31-17-22)33-29-32-18-25-24-7-12-30-19-26(24)37(28(25)34-29)21-3-1-2-4-21/h5-7,12,17-21,23,38H,1-4,8-11,13-16H2,(H,31,32,33,34)
InChIKeySKOIAGWEQCETAF-UHFFFAOYSA-N
MW512.66 g/mol
LogP4.66
Rot. Bonds5

About 1-[1-[6-[(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]piperidin-4-yl]piperidin-4-ol

1-[1-[6-[(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]piperidin-4-yl]piperidin-4-ol (PubChem CID 58299637) has the molecular formula C29H36N8O and a molecular weight of 512.66 g/mol. Its IUPAC name is 1-[1-[6-[(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]piperidin-4-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[1-[6-[(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]piperidin-4-yl]piperidin-4-ol
PubChem CID58299637
Molecular FormulaC29H36N8O
Molecular Weight512.66 g/mol
Exact Mass512.30
IUPAC Name1-[1-[6-[(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]piperidin-4-yl]piperidin-4-ol
SMILESOC1CCN(C2CCN(c3ccc(Nc4ncc5c6ccncc6n(C6CCCC6)c5n4)nc3)CC2)CC1
InChIInChI=1S/C29H36N8O/c38-23-10-15-35(16-11-23)20-8-13-36(14-9-20)22-5-6-27(31-17-22)33-29-32-18-25-24-7-12-30-19-26(24)37(28(25)34-29)21-3-1-2-4-21/h5-7,12,17-21,23,38H,1-4,8-11,13-16H2,(H,31,32,33,34)
InChIKeySKOIAGWEQCETAF-UHFFFAOYSA-N
XLogP4.66
TPSA95.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[1-[6-[(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]piperidin-4-yl]piperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-[(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]piperidin-4-yl]piperidin-4-ol?
The IUPAC name of 1-[1-[6-[(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]piperidin-4-yl]piperidin-4-ol (CID 58299637) is 1-[1-[6-[(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]piperidin-4-yl]piperidin-4-ol.
What is the SMILES notation for 1-[1-[6-[(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]piperidin-4-yl]piperidin-4-ol?
The canonical SMILES for 1-[1-[6-[(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]piperidin-4-yl]piperidin-4-ol is OC1CCN(C2CCN(c3ccc(Nc4ncc5c6ccncc6n(C6CCCC6)c5n4)nc3)CC2)CC1.
What is the InChIKey of 1-[1-[6-[(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]piperidin-4-yl]piperidin-4-ol?
The InChIKey is SKOIAGWEQCETAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O/c38-23-10-15-35(16-11-23)20-8-13-36(14-9-20)22-5-6-27(31-17-22)33-29-32-18-25-24-7-12-30-19-26(24)37(28(25)34-29)21-3-1-2-4-21/h5-7,12,17-21,23,38H,1-4,8-11,13-16H2,(H,31,32,33,34).
What are the key properties of 1-[1-[6-[(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]piperidin-4-yl]piperidin-4-ol?
1-[1-[6-[(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]piperidin-4-yl]piperidin-4-ol has a molecular weight of 512.66 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[6-[(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]piperidin-4-yl]piperidin-4-ol is sourced from PubChem (CID 58299637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).