17-(4-chloro-3-nitrophenyl)-14-methyl-13-[[(2R)-oxolan-2-yl]methyl]-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

C24H19ClN6O4 — CID 40589210

IUPAC17-(4-chloro-3-nitrophenyl)-14-methyl-13-[[(2R)-oxolan-2-yl]methyl]-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
SMILESCc1nc2c(c(=O)n1C[C@H]1CCCO1)c1nc3ccccc3nc1n2-c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C24H19ClN6O4/c1-13-26-22-20(24(32)29(13)12-15-5-4-10-35-15)21-23(28-18-7-3-2-6-17(18)27-21)30(22)14-8-9-16(25)19(11-14)31(33)34/h2-3,6-9,11,15H,4-5,10,12H2,1H3/t15-/m1/s1
InChIKeyMPGWYACQHUPLTP-OAHLLOKOSA-N
MW490.91 g/mol
LogP4.33
Rot. Bonds4

About 17-(4-chloro-3-nitrophenyl)-14-methyl-13-[[(2R)-oxolan-2-yl]methyl]-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-chloro-3-nitrophenyl)-14-methyl-13-[[(2R)-oxolan-2-yl]methyl]-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 40589210) has the molecular formula C24H19ClN6O4 and a molecular weight of 490.91 g/mol. Its IUPAC name is 17-(4-chloro-3-nitrophenyl)-14-methyl-13-[[(2R)-oxolan-2-yl]methyl]-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-chloro-3-nitrophenyl)-14-methyl-13-[[(2R)-oxolan-2-yl]methyl]-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 CID40589210
Molecular FormulaC24H19ClN6O4
Molecular Weight490.91 g/mol
Exact Mass490.12
IUPAC Name17-(4-chloro-3-nitrophenyl)-14-methyl-13-[[(2R)-oxolan-2-yl]methyl]-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
SMILESCc1nc2c(c(=O)n1C[C@H]1CCCO1)c1nc3ccccc3nc1n2-c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C24H19ClN6O4/c1-13-26-22-20(24(32)29(13)12-15-5-4-10-35-15)21-23(28-18-7-3-2-6-17(18)27-21)30(22)14-8-9-16(25)19(11-14)31(33)34/h2-3,6-9,11,15H,4-5,10,12H2,1H3/t15-/m1/s1
InChIKeyMPGWYACQHUPLTP-OAHLLOKOSA-N
XLogP4.33
TPSA117.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.91
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 17-(4-chloro-3-nitrophenyl)-14-methyl-13-[[(2R)-oxolan-2-yl]methyl]-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-chloro-3-nitrophenyl)-14-methyl-13-[[(2R)-oxolan-2-yl]methyl]-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-chloro-3-nitrophenyl)-14-methyl-13-[[(2R)-oxolan-2-yl]methyl]-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 40589210) is 17-(4-chloro-3-nitrophenyl)-14-methyl-13-[[(2R)-oxolan-2-yl]methyl]-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-chloro-3-nitrophenyl)-14-methyl-13-[[(2R)-oxolan-2-yl]methyl]-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-chloro-3-nitrophenyl)-14-methyl-13-[[(2R)-oxolan-2-yl]methyl]-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 Cc1nc2c(c(=O)n1C[C@H]1CCCO1)c1nc3ccccc3nc1n2-c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 17-(4-chloro-3-nitrophenyl)-14-methyl-13-[[(2R)-oxolan-2-yl]methyl]-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 MPGWYACQHUPLTP-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H19ClN6O4/c1-13-26-22-20(24(32)29(13)12-15-5-4-10-35-15)21-23(28-18-7-3-2-6-17(18)27-21)30(22)14-8-9-16(25)19(11-14)31(33)34/h2-3,6-9,11,15H,4-5,10,12H2,1H3/t15-/m1/s1.
What are the key properties of 17-(4-chloro-3-nitrophenyl)-14-methyl-13-[[(2R)-oxolan-2-yl]methyl]-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-chloro-3-nitrophenyl)-14-methyl-13-[[(2R)-oxolan-2-yl]methyl]-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 490.91 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(4-chloro-3-nitrophenyl)-14-methyl-13-[[(2R)-oxolan-2-yl]methyl]-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 40589210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).