3-N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)-6-N-(pyrrolidin-3-ylmethyl)pyridazine-3,6-diamine

C23H29N9 — CID 70991587

IUPAC3-N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)-6-N-(pyrrolidin-3-ylmethyl)pyridazine-3,6-diamine
SMILESC1=Cc2c(n(C3CCCC3)c3nc(Nc4ccc(NCC5CCNC5)nn4)ncc23)CN1
InChIInChI=1S/C23H29N9/c1-2-4-16(3-1)32-19-14-25-10-8-17(19)18-13-27-23(29-22(18)32)28-21-6-5-20(30-31-21)26-12-15-7-9-24-11-15/h5-6,8,10,13,15-16,24-25H,1-4,7,9,11-12,14H2,(H,26,30)(H,27,28,29,31)
InChIKeyLVIZCFKDDXXPBW-UHFFFAOYSA-N
MW431.55 g/mol
LogP3.18
Rot. Bonds6

About 3-N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)-6-N-(pyrrolidin-3-ylmethyl)pyridazine-3,6-diamine

3-N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)-6-N-(pyrrolidin-3-ylmethyl)pyridazine-3,6-diamine (PubChem CID 70991587) has the molecular formula C23H29N9 and a molecular weight of 431.55 g/mol. Its IUPAC name is 3-N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)-6-N-(pyrrolidin-3-ylmethyl)pyridazine-3,6-diamine.

Molecular Properties

Compound Name3-N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)-6-N-(pyrrolidin-3-ylmethyl)pyridazine-3,6-diamine
PubChem CID70991587
Molecular FormulaC23H29N9
Molecular Weight431.55 g/mol
Exact Mass431.25
IUPAC Name3-N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)-6-N-(pyrrolidin-3-ylmethyl)pyridazine-3,6-diamine
SMILESC1=Cc2c(n(C3CCCC3)c3nc(Nc4ccc(NCC5CCNC5)nn4)ncc23)CN1
InChIInChI=1S/C23H29N9/c1-2-4-16(3-1)32-19-14-25-10-8-17(19)18-13-27-23(29-22(18)32)28-21-6-5-20(30-31-21)26-12-15-7-9-24-11-15/h5-6,8,10,13,15-16,24-25H,1-4,7,9,11-12,14H2,(H,26,30)(H,27,28,29,31)
InChIKeyLVIZCFKDDXXPBW-UHFFFAOYSA-N
XLogP3.18
TPSA104.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)-6-N-(pyrrolidin-3-ylmethyl)pyridazine-3,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)-6-N-(pyrrolidin-3-ylmethyl)pyridazine-3,6-diamine?
The IUPAC name of 3-N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)-6-N-(pyrrolidin-3-ylmethyl)pyridazine-3,6-diamine (CID 70991587) is 3-N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)-6-N-(pyrrolidin-3-ylmethyl)pyridazine-3,6-diamine.
What is the SMILES notation for 3-N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)-6-N-(pyrrolidin-3-ylmethyl)pyridazine-3,6-diamine?
The canonical SMILES for 3-N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)-6-N-(pyrrolidin-3-ylmethyl)pyridazine-3,6-diamine is C1=Cc2c(n(C3CCCC3)c3nc(Nc4ccc(NCC5CCNC5)nn4)ncc23)CN1.
What is the InChIKey of 3-N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)-6-N-(pyrrolidin-3-ylmethyl)pyridazine-3,6-diamine?
The InChIKey is LVIZCFKDDXXPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N9/c1-2-4-16(3-1)32-19-14-25-10-8-17(19)18-13-27-23(29-22(18)32)28-21-6-5-20(30-31-21)26-12-15-7-9-24-11-15/h5-6,8,10,13,15-16,24-25H,1-4,7,9,11-12,14H2,(H,26,30)(H,27,28,29,31).
What are the key properties of 3-N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)-6-N-(pyrrolidin-3-ylmethyl)pyridazine-3,6-diamine?
3-N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)-6-N-(pyrrolidin-3-ylmethyl)pyridazine-3,6-diamine has a molecular weight of 431.55 g/mol, XLogP of 3.18, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)-6-N-(pyrrolidin-3-ylmethyl)pyridazine-3,6-diamine is sourced from PubChem (CID 70991587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).