9-[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]pyridazin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C26H29N9O2 — CID 58299731

IUPAC9-[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]pyridazin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(c3ccc(Nc4ncc5c6ccncc6n(C6CCCC6)c5n4)nn3)CC2)CN1
InChIInChI=1S/C26H29N9O2/c36-23-15-37-26(16-29-23)8-11-34(12-9-26)22-6-5-21(32-33-22)30-25-28-13-19-18-7-10-27-14-20(18)35(24(19)31-25)17-3-1-2-4-17/h5-7,10,13-14,17H,1-4,8-9,11-12,15-16H2,(H,29,36)(H,28,30,31,32)
InChIKeyZNCMRHDGBSEBTP-UHFFFAOYSA-N
MW499.58 g/mol
LogP3.11
Rot. Bonds4

About 9-[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]pyridazin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-[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]pyridazin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 58299731) has the molecular formula C26H29N9O2 and a molecular weight of 499.58 g/mol. Its IUPAC name is 9-[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]pyridazin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[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]pyridazin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID58299731
Molecular FormulaC26H29N9O2
Molecular Weight499.58 g/mol
Exact Mass499.24
IUPAC Name9-[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]pyridazin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(c3ccc(Nc4ncc5c6ccncc6n(C6CCCC6)c5n4)nn3)CC2)CN1
InChIInChI=1S/C26H29N9O2/c36-23-15-37-26(16-29-23)8-11-34(12-9-26)22-6-5-21(32-33-22)30-25-28-13-19-18-7-10-27-14-20(18)35(24(19)31-25)17-3-1-2-4-17/h5-7,10,13-14,17H,1-4,8-9,11-12,15-16H2,(H,29,36)(H,28,30,31,32)
InChIKeyZNCMRHDGBSEBTP-UHFFFAOYSA-N
XLogP3.11
TPSA122.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 9-[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]pyridazin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[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]pyridazin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[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]pyridazin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 58299731) is 9-[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]pyridazin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[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]pyridazin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[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]pyridazin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is O=C1COC2(CCN(c3ccc(Nc4ncc5c6ccncc6n(C6CCCC6)c5n4)nn3)CC2)CN1.
What is the InChIKey of 9-[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]pyridazin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is ZNCMRHDGBSEBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N9O2/c36-23-15-37-26(16-29-23)8-11-34(12-9-26)22-6-5-21(32-33-22)30-25-28-13-19-18-7-10-27-14-20(18)35(24(19)31-25)17-3-1-2-4-17/h5-7,10,13-14,17H,1-4,8-9,11-12,15-16H2,(H,29,36)(H,28,30,31,32).
What are the key properties of 9-[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]pyridazin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-[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]pyridazin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 499.58 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[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]pyridazin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 58299731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).