N-(piperidin-4-ylmethyl)-2-(10-propyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)quinolin-8-amine

C25H30N8O — CID 155541271

IUPACN-(piperidin-4-ylmethyl)-2-(10-propyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)quinolin-8-amine
SMILESCCCN1CCOc2c1cnn1c(-c3ccc4cccc(NCC5CCNCC5)c4n3)nnc21
InChIInChI=1S/C25H30N8O/c1-2-12-32-13-14-34-23-21(32)16-28-33-24(30-31-25(23)33)20-7-6-18-4-3-5-19(22(18)29-20)27-15-17-8-10-26-11-9-17/h3-7,16-17,26-27H,2,8-15H2,1H3
InChIKeyOLONVMXDIIPFOK-UHFFFAOYSA-N
MW458.57 g/mol
LogP3.36
Rot. Bonds6

About N-(piperidin-4-ylmethyl)-2-(10-propyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)quinolin-8-amine

N-(piperidin-4-ylmethyl)-2-(10-propyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)quinolin-8-amine (PubChem CID 155541271) has the molecular formula C25H30N8O and a molecular weight of 458.57 g/mol. Its IUPAC name is N-(piperidin-4-ylmethyl)-2-(10-propyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)quinolin-8-amine.

Molecular Properties

Compound NameN-(piperidin-4-ylmethyl)-2-(10-propyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)quinolin-8-amine
PubChem CID155541271
Molecular FormulaC25H30N8O
Molecular Weight458.57 g/mol
Exact Mass458.25
IUPAC NameN-(piperidin-4-ylmethyl)-2-(10-propyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)quinolin-8-amine
SMILESCCCN1CCOc2c1cnn1c(-c3ccc4cccc(NCC5CCNCC5)c4n3)nnc21
InChIInChI=1S/C25H30N8O/c1-2-12-32-13-14-34-23-21(32)16-28-33-24(30-31-25(23)33)20-7-6-18-4-3-5-19(22(18)29-20)27-15-17-8-10-26-11-9-17/h3-7,16-17,26-27H,2,8-15H2,1H3
InChIKeyOLONVMXDIIPFOK-UHFFFAOYSA-N
XLogP3.36
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-(piperidin-4-ylmethyl)-2-(10-propyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)quinolin-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(piperidin-4-ylmethyl)-2-(10-propyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)quinolin-8-amine?
The IUPAC name of N-(piperidin-4-ylmethyl)-2-(10-propyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)quinolin-8-amine (CID 155541271) is N-(piperidin-4-ylmethyl)-2-(10-propyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)quinolin-8-amine.
What is the SMILES notation for N-(piperidin-4-ylmethyl)-2-(10-propyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)quinolin-8-amine?
The canonical SMILES for N-(piperidin-4-ylmethyl)-2-(10-propyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)quinolin-8-amine is CCCN1CCOc2c1cnn1c(-c3ccc4cccc(NCC5CCNCC5)c4n3)nnc21.
What is the InChIKey of N-(piperidin-4-ylmethyl)-2-(10-propyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)quinolin-8-amine?
The InChIKey is OLONVMXDIIPFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O/c1-2-12-32-13-14-34-23-21(32)16-28-33-24(30-31-25(23)33)20-7-6-18-4-3-5-19(22(18)29-20)27-15-17-8-10-26-11-9-17/h3-7,16-17,26-27H,2,8-15H2,1H3.
What are the key properties of N-(piperidin-4-ylmethyl)-2-(10-propyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)quinolin-8-amine?
N-(piperidin-4-ylmethyl)-2-(10-propyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)quinolin-8-amine has a molecular weight of 458.57 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(piperidin-4-ylmethyl)-2-(10-propyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)quinolin-8-amine is sourced from PubChem (CID 155541271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).