13-[(4-cyclopentyloxyphenyl)methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one

C23H29N3O2 — CID 136772884

IUPAC13-[(4-cyclopentyloxyphenyl)methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
SMILESCc1nc2c(c(=O)[nH]1)CC1CCC(C2)N1Cc1ccc(OC2CCCC2)cc1
InChIInChI=1S/C23H29N3O2/c1-15-24-22-13-18-9-8-17(12-21(22)23(27)25-15)26(18)14-16-6-10-20(11-7-16)28-19-4-2-3-5-19/h6-7,10-11,17-19H,2-5,8-9,12-14H2,1H3,(H,24,25,27)
InChIKeyNCRWHEKHCBGHJR-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.53
Rot. Bonds4

About 13-[(4-cyclopentyloxyphenyl)methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one

13-[(4-cyclopentyloxyphenyl)methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one (PubChem CID 136772884) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 13-[(4-cyclopentyloxyphenyl)methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one.

Molecular Properties

Compound Name13-[(4-cyclopentyloxyphenyl)methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
PubChem CID136772884
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name13-[(4-cyclopentyloxyphenyl)methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
SMILESCc1nc2c(c(=O)[nH]1)CC1CCC(C2)N1Cc1ccc(OC2CCCC2)cc1
InChIInChI=1S/C23H29N3O2/c1-15-24-22-13-18-9-8-17(12-21(22)23(27)25-15)26(18)14-16-6-10-20(11-7-16)28-19-4-2-3-5-19/h6-7,10-11,17-19H,2-5,8-9,12-14H2,1H3,(H,24,25,27)
InChIKeyNCRWHEKHCBGHJR-UHFFFAOYSA-N
XLogP3.53
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 13-[(4-cyclopentyloxyphenyl)methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The IUPAC name of 13-[(4-cyclopentyloxyphenyl)methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one (CID 136772884) is 13-[(4-cyclopentyloxyphenyl)methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one.
What is the SMILES notation for 13-[(4-cyclopentyloxyphenyl)methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The canonical SMILES for 13-[(4-cyclopentyloxyphenyl)methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one is Cc1nc2c(c(=O)[nH]1)CC1CCC(C2)N1Cc1ccc(OC2CCCC2)cc1.
What is the InChIKey of 13-[(4-cyclopentyloxyphenyl)methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The InChIKey is NCRWHEKHCBGHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-15-24-22-13-18-9-8-17(12-21(22)23(27)25-15)26(18)14-16-6-10-20(11-7-16)28-19-4-2-3-5-19/h6-7,10-11,17-19H,2-5,8-9,12-14H2,1H3,(H,24,25,27).
What are the key properties of 13-[(4-cyclopentyloxyphenyl)methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
13-[(4-cyclopentyloxyphenyl)methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one has a molecular weight of 379.50 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(4-cyclopentyloxyphenyl)methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one is sourced from PubChem (CID 136772884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).