17-[(4-chlorophenyl)methyl]-13-(3-ethoxypropyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

C24H22ClN5O2 — CID 2032282

IUPAC17-[(4-chlorophenyl)methyl]-13-(3-ethoxypropyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
SMILESCCOCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc(Cl)cc1
InChIInChI=1S/C24H22ClN5O2/c1-2-32-13-5-12-29-15-26-22-20(24(29)31)21-23(28-19-7-4-3-6-18(19)27-21)30(22)14-16-8-10-17(25)11-9-16/h3-4,6-11,15H,2,5,12-14H2,1H3
InChIKeyRTCCSUURLUIJKT-UHFFFAOYSA-N
MW447.93 g/mol
LogP4.42
Rot. Bonds7

About 17-[(4-chlorophenyl)methyl]-13-(3-ethoxypropyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

17-[(4-chlorophenyl)methyl]-13-(3-ethoxypropyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (PubChem CID 2032282) has the molecular formula C24H22ClN5O2 and a molecular weight of 447.93 g/mol. Its IUPAC name is 17-[(4-chlorophenyl)methyl]-13-(3-ethoxypropyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.

Molecular Properties

Compound Name17-[(4-chlorophenyl)methyl]-13-(3-ethoxypropyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
PubChem CID2032282
Molecular FormulaC24H22ClN5O2
Molecular Weight447.93 g/mol
Exact Mass447.15
IUPAC Name17-[(4-chlorophenyl)methyl]-13-(3-ethoxypropyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
SMILESCCOCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc(Cl)cc1
InChIInChI=1S/C24H22ClN5O2/c1-2-32-13-5-12-29-15-26-22-20(24(29)31)21-23(28-19-7-4-3-6-18(19)27-21)30(22)14-16-8-10-17(25)11-9-16/h3-4,6-11,15H,2,5,12-14H2,1H3
InChIKeyRTCCSUURLUIJKT-UHFFFAOYSA-N
XLogP4.42
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 17-[(4-chlorophenyl)methyl]-13-(3-ethoxypropyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-[(4-chlorophenyl)methyl]-13-(3-ethoxypropyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The IUPAC name of 17-[(4-chlorophenyl)methyl]-13-(3-ethoxypropyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (CID 2032282) is 17-[(4-chlorophenyl)methyl]-13-(3-ethoxypropyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.
What is the SMILES notation for 17-[(4-chlorophenyl)methyl]-13-(3-ethoxypropyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The canonical SMILES for 17-[(4-chlorophenyl)methyl]-13-(3-ethoxypropyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is CCOCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc(Cl)cc1.
What is the InChIKey of 17-[(4-chlorophenyl)methyl]-13-(3-ethoxypropyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The InChIKey is RTCCSUURLUIJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O2/c1-2-32-13-5-12-29-15-26-22-20(24(29)31)21-23(28-19-7-4-3-6-18(19)27-21)30(22)14-16-8-10-17(25)11-9-16/h3-4,6-11,15H,2,5,12-14H2,1H3.
What are the key properties of 17-[(4-chlorophenyl)methyl]-13-(3-ethoxypropyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
17-[(4-chlorophenyl)methyl]-13-(3-ethoxypropyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one has a molecular weight of 447.93 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[(4-chlorophenyl)methyl]-13-(3-ethoxypropyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is sourced from PubChem (CID 2032282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).