9-[(4-chlorophenyl)methyl]-6-(3-hydroxypropyl)-2-methyl-10-[(6-methyl-3-pyridinyl)methoxy]-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undeca-1(8),10-dien-7-one

C24H26ClN5O4 — CID 135269262

IUPAC9-[(4-chlorophenyl)methyl]-6-(3-hydroxypropyl)-2-methyl-10-[(6-methyl-3-pyridinyl)methoxy]-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undeca-1(8),10-dien-7-one
SMILESCc1ccc(COc2nc3c(n2Cc2ccc(Cl)cc2)C(=O)N(CCCO)C2OC2N3C)cn1
InChIInChI=1S/C24H26ClN5O4/c1-15-4-5-17(12-26-15)14-33-24-27-20-19(30(24)13-16-6-8-18(25)9-7-16)21(32)29(10-3-11-31)23-22(34-23)28(20)2/h4-9,12,22-23,31H,3,10-11,13-14H2,1-2H3
InChIKeyPJUDYNHUBRYSSL-UHFFFAOYSA-N
MW483.96 g/mol
LogP2.82
Rot. Bonds8

About 9-[(4-chlorophenyl)methyl]-6-(3-hydroxypropyl)-2-methyl-10-[(6-methyl-3-pyridinyl)methoxy]-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undeca-1(8),10-dien-7-one

9-[(4-chlorophenyl)methyl]-6-(3-hydroxypropyl)-2-methyl-10-[(6-methyl-3-pyridinyl)methoxy]-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undeca-1(8),10-dien-7-one (PubChem CID 135269262) has the molecular formula C24H26ClN5O4 and a molecular weight of 483.96 g/mol. Its IUPAC name is 9-[(4-chlorophenyl)methyl]-6-(3-hydroxypropyl)-2-methyl-10-[(6-methyl-3-pyridinyl)methoxy]-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undeca-1(8),10-dien-7-one.

Molecular Properties

Compound Name9-[(4-chlorophenyl)methyl]-6-(3-hydroxypropyl)-2-methyl-10-[(6-methyl-3-pyridinyl)methoxy]-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undeca-1(8),10-dien-7-one
PubChem CID135269262
Molecular FormulaC24H26ClN5O4
Molecular Weight483.96 g/mol
Exact Mass483.17
IUPAC Name9-[(4-chlorophenyl)methyl]-6-(3-hydroxypropyl)-2-methyl-10-[(6-methyl-3-pyridinyl)methoxy]-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undeca-1(8),10-dien-7-one
SMILESCc1ccc(COc2nc3c(n2Cc2ccc(Cl)cc2)C(=O)N(CCCO)C2OC2N3C)cn1
InChIInChI=1S/C24H26ClN5O4/c1-15-4-5-17(12-26-15)14-33-24-27-20-19(30(24)13-16-6-8-18(25)9-7-16)21(32)29(10-3-11-31)23-22(34-23)28(20)2/h4-9,12,22-23,31H,3,10-11,13-14H2,1-2H3
InChIKeyPJUDYNHUBRYSSL-UHFFFAOYSA-N
XLogP2.82
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.96
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[(4-chlorophenyl)methyl]-6-(3-hydroxypropyl)-2-methyl-10-[(6-methyl-3-pyridinyl)methoxy]-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undeca-1(8),10-dien-7-one?
The IUPAC name of 9-[(4-chlorophenyl)methyl]-6-(3-hydroxypropyl)-2-methyl-10-[(6-methyl-3-pyridinyl)methoxy]-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undeca-1(8),10-dien-7-one (CID 135269262) is 9-[(4-chlorophenyl)methyl]-6-(3-hydroxypropyl)-2-methyl-10-[(6-methyl-3-pyridinyl)methoxy]-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undeca-1(8),10-dien-7-one.
What is the SMILES notation for 9-[(4-chlorophenyl)methyl]-6-(3-hydroxypropyl)-2-methyl-10-[(6-methyl-3-pyridinyl)methoxy]-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undeca-1(8),10-dien-7-one?
The canonical SMILES for 9-[(4-chlorophenyl)methyl]-6-(3-hydroxypropyl)-2-methyl-10-[(6-methyl-3-pyridinyl)methoxy]-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undeca-1(8),10-dien-7-one is Cc1ccc(COc2nc3c(n2Cc2ccc(Cl)cc2)C(=O)N(CCCO)C2OC2N3C)cn1.
What is the InChIKey of 9-[(4-chlorophenyl)methyl]-6-(3-hydroxypropyl)-2-methyl-10-[(6-methyl-3-pyridinyl)methoxy]-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undeca-1(8),10-dien-7-one?
The InChIKey is PJUDYNHUBRYSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O4/c1-15-4-5-17(12-26-15)14-33-24-27-20-19(30(24)13-16-6-8-18(25)9-7-16)21(32)29(10-3-11-31)23-22(34-23)28(20)2/h4-9,12,22-23,31H,3,10-11,13-14H2,1-2H3.
What are the key properties of 9-[(4-chlorophenyl)methyl]-6-(3-hydroxypropyl)-2-methyl-10-[(6-methyl-3-pyridinyl)methoxy]-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undeca-1(8),10-dien-7-one?
9-[(4-chlorophenyl)methyl]-6-(3-hydroxypropyl)-2-methyl-10-[(6-methyl-3-pyridinyl)methoxy]-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undeca-1(8),10-dien-7-one has a molecular weight of 483.96 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-chlorophenyl)methyl]-6-(3-hydroxypropyl)-2-methyl-10-[(6-methyl-3-pyridinyl)methoxy]-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undeca-1(8),10-dien-7-one is sourced from PubChem (CID 135269262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).