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

C30H32N8O2 — CID 155531935

IUPAC2-[10-(2-phenoxyethyl)-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]-N-(piperidin-4-ylmethyl)quinolin-8-amine
SMILESc1ccc(OCCN2CCOc3c2cnn2c(-c4ccc5cccc(NCC6CCNCC6)c5n4)nnc32)cc1
InChIInChI=1S/C30H32N8O2/c1-2-6-23(7-3-1)39-17-15-37-16-18-40-28-26(37)20-33-38-29(35-36-30(28)38)25-10-9-22-5-4-8-24(27(22)34-25)32-19-21-11-13-31-14-12-21/h1-10,20-21,31-32H,11-19H2
InChIKeyVCOMCNXJZDHONQ-UHFFFAOYSA-N
MW536.64 g/mol
LogP4.03
Rot. Bonds8

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

2-[10-(2-phenoxyethyl)-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]-N-(piperidin-4-ylmethyl)quinolin-8-amine (PubChem CID 155531935) has the molecular formula C30H32N8O2 and a molecular weight of 536.64 g/mol. Its IUPAC name is 2-[10-(2-phenoxyethyl)-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]-N-(piperidin-4-ylmethyl)quinolin-8-amine.

Molecular Properties

Compound Name2-[10-(2-phenoxyethyl)-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]-N-(piperidin-4-ylmethyl)quinolin-8-amine
PubChem CID155531935
Molecular FormulaC30H32N8O2
Molecular Weight536.64 g/mol
Exact Mass536.26
IUPAC Name2-[10-(2-phenoxyethyl)-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]-N-(piperidin-4-ylmethyl)quinolin-8-amine
SMILESc1ccc(OCCN2CCOc3c2cnn2c(-c4ccc5cccc(NCC6CCNCC6)c5n4)nnc32)cc1
InChIInChI=1S/C30H32N8O2/c1-2-6-23(7-3-1)39-17-15-37-16-18-40-28-26(37)20-33-38-29(35-36-30(28)38)25-10-9-22-5-4-8-24(27(22)34-25)32-19-21-11-13-31-14-12-21/h1-10,20-21,31-32H,11-19H2
InChIKeyVCOMCNXJZDHONQ-UHFFFAOYSA-N
XLogP4.03
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.64
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 2-[10-(2-phenoxyethyl)-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]-N-(piperidin-4-ylmethyl)quinolin-8-amine?
The IUPAC name of 2-[10-(2-phenoxyethyl)-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]-N-(piperidin-4-ylmethyl)quinolin-8-amine (CID 155531935) is 2-[10-(2-phenoxyethyl)-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]-N-(piperidin-4-ylmethyl)quinolin-8-amine.
What is the SMILES notation for 2-[10-(2-phenoxyethyl)-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]-N-(piperidin-4-ylmethyl)quinolin-8-amine?
The canonical SMILES for 2-[10-(2-phenoxyethyl)-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]-N-(piperidin-4-ylmethyl)quinolin-8-amine is c1ccc(OCCN2CCOc3c2cnn2c(-c4ccc5cccc(NCC6CCNCC6)c5n4)nnc32)cc1.
What is the InChIKey of 2-[10-(2-phenoxyethyl)-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]-N-(piperidin-4-ylmethyl)quinolin-8-amine?
The InChIKey is VCOMCNXJZDHONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O2/c1-2-6-23(7-3-1)39-17-15-37-16-18-40-28-26(37)20-33-38-29(35-36-30(28)38)25-10-9-22-5-4-8-24(27(22)34-25)32-19-21-11-13-31-14-12-21/h1-10,20-21,31-32H,11-19H2.
What are the key properties of 2-[10-(2-phenoxyethyl)-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]-N-(piperidin-4-ylmethyl)quinolin-8-amine?
2-[10-(2-phenoxyethyl)-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]-N-(piperidin-4-ylmethyl)quinolin-8-amine has a molecular weight of 536.64 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(2-phenoxyethyl)-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]-N-(piperidin-4-ylmethyl)quinolin-8-amine is sourced from PubChem (CID 155531935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).