2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-6-nitro-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

C24H29N5O2 — CID 19018637

IUPAC2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-6-nitro-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCc1ccnc(N2CCN(CCc3c(C)n4c5c(cc([N+](=O)[O-])cc35)CCC4)CC2)c1
InChIInChI=1S/C24H29N5O2/c1-17-5-7-25-23(14-17)27-12-10-26(11-13-27)9-6-21-18(2)28-8-3-4-19-15-20(29(30)31)16-22(21)24(19)28/h5,7,14-16H,3-4,6,8-13H2,1-2H3
InChIKeyDMKYKVNUJBTULU-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.87
Rot. Bonds5

About 2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-6-nitro-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-6-nitro-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (PubChem CID 19018637) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-6-nitro-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.

Molecular Properties

Compound Name2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-6-nitro-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
PubChem CID19018637
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-6-nitro-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCc1ccnc(N2CCN(CCc3c(C)n4c5c(cc([N+](=O)[O-])cc35)CCC4)CC2)c1
InChIInChI=1S/C24H29N5O2/c1-17-5-7-25-23(14-17)27-12-10-26(11-13-27)9-6-21-18(2)28-8-3-4-19-15-20(29(30)31)16-22(21)24(19)28/h5,7,14-16H,3-4,6,8-13H2,1-2H3
InChIKeyDMKYKVNUJBTULU-UHFFFAOYSA-N
XLogP3.87
TPSA67.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-3-phenylprop-2-en-1-ol
CID 10074933
2-(4-methylphenyl)-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 10049451
1-[(1,4-dimethylpiperidin-4-yl)methyl]-4-(4-methyl-2-pyridinyl)piperazine
CID 50985482
2,3-dimethyl-9-nitro-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene
CID 612221
2-[4-(4-nitro-2-pyridinyl)-1,4-diazepan-1-yl]ethanol
CID 63309676
methyl 3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propanoate
CID 80703579
1-(4-methyl-2-pyridinyl)-4-[2-[(4-methyl-2-pyridinyl)sulfanyl]ethyl]piperazine
CID 162408039
1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene;11-nitro-1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene
CID 157089064
1-(4-nitro-2-pyridinyl)-3,4-dihydro-2H-quinoline
CID 82120294
5-methyl-1'-(4-nitro-2-pyridinyl)spiro[1H-2-benzofuran-3,4'-piperidine]
CID 71193686
5-methyl-1-[4-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]butyl]pyrimidine-2,4-dione
CID 67374237
1-methyl-4-[3-(2,4,6-trinitrophenyl)propyl]piperazine
CID 170862685

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-6-nitro-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The IUPAC name of 2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-6-nitro-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (CID 19018637) is 2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-6-nitro-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.
What is the SMILES notation for 2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-6-nitro-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The canonical SMILES for 2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-6-nitro-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is Cc1ccnc(N2CCN(CCc3c(C)n4c5c(cc([N+](=O)[O-])cc35)CCC4)CC2)c1.
What is the InChIKey of 2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-6-nitro-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The InChIKey is DMKYKVNUJBTULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-17-5-7-25-23(14-17)27-12-10-26(11-13-27)9-6-21-18(2)28-8-3-4-19-15-20(29(30)31)16-22(21)24(19)28/h5,7,14-16H,3-4,6,8-13H2,1-2H3.
What are the key properties of 2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-6-nitro-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-6-nitro-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene has a molecular weight of 419.53 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-6-nitro-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is sourced from PubChem (CID 19018637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).