8-cyclopentyl-N-[6-[4-(diethylamino)piperidin-1-yl]pyridazin-3-yl]-10-methoxy-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

C28H37N9O — CID 58299583

IUPAC8-cyclopentyl-N-[6-[4-(diethylamino)piperidin-1-yl]pyridazin-3-yl]-10-methoxy-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESCCN(CC)C1CCN(c2ccc(Nc3ncc4c5ccnc(OC)c5n(C5CCCC5)c4n3)nn2)CC1
InChIInChI=1S/C28H37N9O/c1-4-35(5-2)19-13-16-36(17-14-19)24-11-10-23(33-34-24)31-28-30-18-22-21-12-15-29-27(38-3)25(21)37(26(22)32-28)20-8-6-7-9-20/h10-12,15,18-20H,4-9,13-14,16-17H2,1-3H3,(H,30,31,32,33)
InChIKeyCYKIGSYVYJXVNH-UHFFFAOYSA-N
MW515.67 g/mol
LogP4.95
Rot. Bonds8

About 8-cyclopentyl-N-[6-[4-(diethylamino)piperidin-1-yl]pyridazin-3-yl]-10-methoxy-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

8-cyclopentyl-N-[6-[4-(diethylamino)piperidin-1-yl]pyridazin-3-yl]-10-methoxy-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (PubChem CID 58299583) has the molecular formula C28H37N9O and a molecular weight of 515.67 g/mol. Its IUPAC name is 8-cyclopentyl-N-[6-[4-(diethylamino)piperidin-1-yl]pyridazin-3-yl]-10-methoxy-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.

Molecular Properties

Compound Name8-cyclopentyl-N-[6-[4-(diethylamino)piperidin-1-yl]pyridazin-3-yl]-10-methoxy-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
PubChem CID58299583
Molecular FormulaC28H37N9O
Molecular Weight515.67 g/mol
Exact Mass515.31
IUPAC Name8-cyclopentyl-N-[6-[4-(diethylamino)piperidin-1-yl]pyridazin-3-yl]-10-methoxy-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESCCN(CC)C1CCN(c2ccc(Nc3ncc4c5ccnc(OC)c5n(C5CCCC5)c4n3)nn2)CC1
InChIInChI=1S/C28H37N9O/c1-4-35(5-2)19-13-16-36(17-14-19)24-11-10-23(33-34-24)31-28-30-18-22-21-12-15-29-27(38-3)25(21)37(26(22)32-28)20-8-6-7-9-20/h10-12,15,18-20H,4-9,13-14,16-17H2,1-3H3,(H,30,31,32,33)
InChIKeyCYKIGSYVYJXVNH-UHFFFAOYSA-N
XLogP4.95
TPSA97.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.67
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 8-cyclopentyl-N-[6-[4-(diethylamino)piperidin-1-yl]pyridazin-3-yl]-10-methoxy-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-N-[6-[4-(diethylamino)piperidin-1-yl]pyridazin-3-yl]-10-methoxy-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The IUPAC name of 8-cyclopentyl-N-[6-[4-(diethylamino)piperidin-1-yl]pyridazin-3-yl]-10-methoxy-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (CID 58299583) is 8-cyclopentyl-N-[6-[4-(diethylamino)piperidin-1-yl]pyridazin-3-yl]-10-methoxy-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.
What is the SMILES notation for 8-cyclopentyl-N-[6-[4-(diethylamino)piperidin-1-yl]pyridazin-3-yl]-10-methoxy-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The canonical SMILES for 8-cyclopentyl-N-[6-[4-(diethylamino)piperidin-1-yl]pyridazin-3-yl]-10-methoxy-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is CCN(CC)C1CCN(c2ccc(Nc3ncc4c5ccnc(OC)c5n(C5CCCC5)c4n3)nn2)CC1.
What is the InChIKey of 8-cyclopentyl-N-[6-[4-(diethylamino)piperidin-1-yl]pyridazin-3-yl]-10-methoxy-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The InChIKey is CYKIGSYVYJXVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N9O/c1-4-35(5-2)19-13-16-36(17-14-19)24-11-10-23(33-34-24)31-28-30-18-22-21-12-15-29-27(38-3)25(21)37(26(22)32-28)20-8-6-7-9-20/h10-12,15,18-20H,4-9,13-14,16-17H2,1-3H3,(H,30,31,32,33).
What are the key properties of 8-cyclopentyl-N-[6-[4-(diethylamino)piperidin-1-yl]pyridazin-3-yl]-10-methoxy-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
8-cyclopentyl-N-[6-[4-(diethylamino)piperidin-1-yl]pyridazin-3-yl]-10-methoxy-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine has a molecular weight of 515.67 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-N-[6-[4-(diethylamino)piperidin-1-yl]pyridazin-3-yl]-10-methoxy-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is sourced from PubChem (CID 58299583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).