8-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

C19H18N6O — CID 140653220

IUPAC8-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESO=c1c2cn[nH]c2c2cncnc2n1-c1ccc(CN2CCCC2)cc1
InChIInChI=1S/C19H18N6O/c26-19-16-10-22-23-17(16)15-9-20-12-21-18(15)25(19)14-5-3-13(4-6-14)11-24-7-1-2-8-24/h3-6,9-10,12H,1-2,7-8,11H2,(H,22,23)
InChIKeyOUNPRFACJNCGOT-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.25
Rot. Bonds3

About 8-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

8-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (PubChem CID 140653220) has the molecular formula C19H18N6O and a molecular weight of 346.39 g/mol. Its IUPAC name is 8-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.

Molecular Properties

Compound Name8-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
PubChem CID140653220
Molecular FormulaC19H18N6O
Molecular Weight346.39 g/mol
Exact Mass346.15
IUPAC Name8-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESO=c1c2cn[nH]c2c2cncnc2n1-c1ccc(CN2CCCC2)cc1
InChIInChI=1S/C19H18N6O/c26-19-16-10-22-23-17(16)15-9-20-12-21-18(15)25(19)14-5-3-13(4-6-14)11-24-7-1-2-8-24/h3-6,9-10,12H,1-2,7-8,11H2,(H,22,23)
InChIKeyOUNPRFACJNCGOT-UHFFFAOYSA-N
XLogP2.25
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one with MolForge

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Related Compounds

8-phenyl-11-(2-phenylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90407892
11-[(4-hydroxycyclohexyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90407739
11-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90407704
11-(4-methoxybutylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90407802
8-(4-chlorophenyl)-11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 123136354
11-[2-(3,4-dimethoxyphenyl)ethylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90408256
11-[(3-methoxyphenyl)methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90408378
1-[(4-fluorophenyl)methyl]pyrrolidine
CID 10631195
4-(piperidin-1-ylmethyl)-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 30865174
4-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 126778035
11-(3-methylanilino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90407901
4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-methylpyrimidine
CID 155974702

Frequently Asked Questions

What is the IUPAC name of 8-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The IUPAC name of 8-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (CID 140653220) is 8-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.
What is the SMILES notation for 8-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The canonical SMILES for 8-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is O=c1c2cn[nH]c2c2cncnc2n1-c1ccc(CN2CCCC2)cc1.
What is the InChIKey of 8-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The InChIKey is OUNPRFACJNCGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O/c26-19-16-10-22-23-17(16)15-9-20-12-21-18(15)25(19)14-5-3-13(4-6-14)11-24-7-1-2-8-24/h3-6,9-10,12H,1-2,7-8,11H2,(H,22,23).
What are the key properties of 8-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
8-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one has a molecular weight of 346.39 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is sourced from PubChem (CID 140653220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).