9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[2,3-d]pyridazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane

C32H56N8 — CID 140888516

IUPAC9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[2,3-d]pyridazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
SMILESC1CCC2C(C1)C1C3C4CCCCC4N(C4CNC5CNNCC5C4)C3CCC1N2C1CNC2CNNCC2C1
InChIInChI=1S/C32H56N8/c1-3-7-27-23(5-1)31-29(39(27)21-11-19-13-35-37-17-25(19)33-15-21)9-10-30-32(31)24-6-2-4-8-28(24)40(30)22-12-20-14-36-38-18-26(20)34-16-22/h19-38H,1-18H2
InChIKeyCQKNJNLPWWYIDD-UHFFFAOYSA-N
MW552.86 g/mol
LogP1.41
Rot. Bonds2

About 9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[2,3-d]pyridazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane

9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[2,3-d]pyridazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane (PubChem CID 140888516) has the molecular formula C32H56N8 and a molecular weight of 552.86 g/mol. Its IUPAC name is 9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[2,3-d]pyridazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane.

Molecular Properties

Compound Name9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[2,3-d]pyridazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
PubChem CID140888516
Molecular FormulaC32H56N8
Molecular Weight552.86 g/mol
Exact Mass552.46
IUPAC Name9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[2,3-d]pyridazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
SMILESC1CCC2C(C1)C1C3C4CCCCC4N(C4CNC5CNNCC5C4)C3CCC1N2C1CNC2CNNCC2C1
InChIInChI=1S/C32H56N8/c1-3-7-27-23(5-1)31-29(39(27)21-11-19-13-35-37-17-25(19)33-15-21)9-10-30-32(31)24-6-2-4-8-28(24)40(30)22-12-20-14-36-38-18-26(20)34-16-22/h19-38H,1-18H2
InChIKeyCQKNJNLPWWYIDD-UHFFFAOYSA-N
XLogP1.41
TPSA78.66 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.86
LogP ≤ 51.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[2,3-d]pyridazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[2,3-d]pyridazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
The IUPAC name of 9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[2,3-d]pyridazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane (CID 140888516) is 9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[2,3-d]pyridazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane.
What is the SMILES notation for 9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[2,3-d]pyridazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
The canonical SMILES for 9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[2,3-d]pyridazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane is C1CCC2C(C1)C1C3C4CCCCC4N(C4CNC5CNNCC5C4)C3CCC1N2C1CNC2CNNCC2C1.
What is the InChIKey of 9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[2,3-d]pyridazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
The InChIKey is CQKNJNLPWWYIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56N8/c1-3-7-27-23(5-1)31-29(39(27)21-11-19-13-35-37-17-25(19)33-15-21)9-10-30-32(31)24-6-2-4-8-28(24)40(30)22-12-20-14-36-38-18-26(20)34-16-22/h19-38H,1-18H2.
What are the key properties of 9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[2,3-d]pyridazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[2,3-d]pyridazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane has a molecular weight of 552.86 g/mol, XLogP of 1.41, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[2,3-d]pyridazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane is sourced from PubChem (CID 140888516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).