13-chloro-10-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

C19H18ClN3O2 — CID 18715170

IUPAC13-chloro-10-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESO=[N+]([O-])C1=Cc2cccnc2C(C2CCNCC2)c2ccc(Cl)cc21
InChIInChI=1S/C19H18ClN3O2/c20-14-3-4-15-16(11-14)17(23(24)25)10-13-2-1-7-22-19(13)18(15)12-5-8-21-9-6-12/h1-4,7,10-12,18,21H,5-6,8-9H2
InChIKeyVNMHOJIBWOOFQK-UHFFFAOYSA-N
MW355.83 g/mol
LogP3.95
Rot. Bonds2

About 13-chloro-10-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

13-chloro-10-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (PubChem CID 18715170) has the molecular formula C19H18ClN3O2 and a molecular weight of 355.83 g/mol. Its IUPAC name is 13-chloro-10-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene.

Molecular Properties

Compound Name13-chloro-10-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
PubChem CID18715170
Molecular FormulaC19H18ClN3O2
Molecular Weight355.83 g/mol
Exact Mass355.11
IUPAC Name13-chloro-10-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESO=[N+]([O-])C1=Cc2cccnc2C(C2CCNCC2)c2ccc(Cl)cc21
InChIInChI=1S/C19H18ClN3O2/c20-14-3-4-15-16(11-14)17(23(24)25)10-13-2-1-7-22-19(13)18(15)12-5-8-21-9-6-12/h1-4,7,10-12,18,21H,5-6,8-9H2
InChIKeyVNMHOJIBWOOFQK-UHFFFAOYSA-N
XLogP3.95
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 13-chloro-10-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene with MolForge

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Related Compounds

1-(13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)ethanone
CID 59927682
13-chloro-10-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;ethyl 4-(13-chloro-6-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;ethyl 4-(13-chloro-10-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate
CID 162048668
13-chloro-10-methyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;ethane;1-ethyl-2-methylimidazole
CID 142251798
13-chloro-6-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
CID 59047052
13-chloro-10-[2-(4-methylimidazol-1-yl)ethyl]-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-10-[2-(4-methylimidazol-1-yl)ethyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;methane
CID 158616254
13-chloro-2-(1-methylpiperidin-4-yl)-10-[2-(2-methylpyrrol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
CID 59927593
13-chloro-14-ethyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene
CID 15485292
tert-butyl 4-(10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;ethane
CID 142277754
tert-butyl 4-[(2R)-13-chloro-10-formyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
CID 58707436
ethyl 4-[13-chloro-10-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
CID 59677283
(2S)-6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 59880724
6-chloro-3-piperidin-4-yl-2,3-dihydro-1H-indole
CID 105498634

Frequently Asked Questions

What is the IUPAC name of 13-chloro-10-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The IUPAC name of 13-chloro-10-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (CID 18715170) is 13-chloro-10-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene.
What is the SMILES notation for 13-chloro-10-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The canonical SMILES for 13-chloro-10-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is O=[N+]([O-])C1=Cc2cccnc2C(C2CCNCC2)c2ccc(Cl)cc21.
What is the InChIKey of 13-chloro-10-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The InChIKey is VNMHOJIBWOOFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2/c20-14-3-4-15-16(11-14)17(23(24)25)10-13-2-1-7-22-19(13)18(15)12-5-8-21-9-6-12/h1-4,7,10-12,18,21H,5-6,8-9H2.
What are the key properties of 13-chloro-10-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
13-chloro-10-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene has a molecular weight of 355.83 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-10-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is sourced from PubChem (CID 18715170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).