[1-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclopentyl]methanol

C24H28N8O — CID 58299783

IUPAC[1-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclopentyl]methanol
SMILESOCC1(n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)cn4)nc32)CCCC1
InChIInChI=1S/C24H28N8O/c33-16-24(6-1-2-7-24)32-20-15-26-8-5-18(20)19-14-28-23(30-22(19)32)29-21-4-3-17(13-27-21)31-11-9-25-10-12-31/h3-5,8,13-15,25,33H,1-2,6-7,9-12,16H2,(H,27,28,29,30)
InChIKeyIMANTSACQRSZER-UHFFFAOYSA-N
MW444.54 g/mol
LogP2.79
Rot. Bonds5

About [1-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclopentyl]methanol

[1-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclopentyl]methanol (PubChem CID 58299783) has the molecular formula C24H28N8O and a molecular weight of 444.54 g/mol. Its IUPAC name is [1-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclopentyl]methanol.

Molecular Properties

Compound Name[1-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclopentyl]methanol
PubChem CID58299783
Molecular FormulaC24H28N8O
Molecular Weight444.54 g/mol
Exact Mass444.24
IUPAC Name[1-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclopentyl]methanol
SMILESOCC1(n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)cn4)nc32)CCCC1
InChIInChI=1S/C24H28N8O/c33-16-24(6-1-2-7-24)32-20-15-26-8-5-18(20)19-14-28-23(30-22(19)32)29-21-4-3-17(13-27-21)31-11-9-25-10-12-31/h3-5,8,13-15,25,33H,1-2,6-7,9-12,16H2,(H,27,28,29,30)
InChIKeyIMANTSACQRSZER-UHFFFAOYSA-N
XLogP2.79
TPSA104.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of [1-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclopentyl]methanol?
The IUPAC name of [1-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclopentyl]methanol (CID 58299783) is [1-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclopentyl]methanol.
What is the SMILES notation for [1-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclopentyl]methanol?
The canonical SMILES for [1-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclopentyl]methanol is OCC1(n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)cn4)nc32)CCCC1.
What is the InChIKey of [1-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclopentyl]methanol?
The InChIKey is IMANTSACQRSZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O/c33-16-24(6-1-2-7-24)32-20-15-26-8-5-18(20)19-14-28-23(30-22(19)32)29-21-4-3-17(13-27-21)31-11-9-25-10-12-31/h3-5,8,13-15,25,33H,1-2,6-7,9-12,16H2,(H,27,28,29,30).
What are the key properties of [1-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclopentyl]methanol?
[1-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclopentyl]methanol has a molecular weight of 444.54 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclopentyl]methanol is sourced from PubChem (CID 58299783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).