3-[9-[3-(dimethylamino)propyl]-5-nitro-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-2-yl]-N,N-dimethylpropan-1-amine

C20H29N7O2 — CID 11761176

IUPAC3-[9-[3-(dimethylamino)propyl]-5-nitro-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-2-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCN1c2ccc([N+](=O)[O-])nc2N(CCCN(C)C)c2cccnc21
InChIInChI=1S/C20H29N7O2/c1-23(2)12-6-14-25-17-9-10-18(27(28)29)22-20(17)26(15-7-13-24(3)4)16-8-5-11-21-19(16)25/h5,8-11H,6-7,12-15H2,1-4H3
InChIKeyPELRZHHIKSYZLQ-UHFFFAOYSA-N
MW399.50 g/mol
LogP2.88
Rot. Bonds9

About 3-[9-[3-(dimethylamino)propyl]-5-nitro-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-2-yl]-N,N-dimethylpropan-1-amine

3-[9-[3-(dimethylamino)propyl]-5-nitro-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-2-yl]-N,N-dimethylpropan-1-amine (PubChem CID 11761176) has the molecular formula C20H29N7O2 and a molecular weight of 399.50 g/mol. Its IUPAC name is 3-[9-[3-(dimethylamino)propyl]-5-nitro-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-2-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[9-[3-(dimethylamino)propyl]-5-nitro-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-2-yl]-N,N-dimethylpropan-1-amine
PubChem CID11761176
Molecular FormulaC20H29N7O2
Molecular Weight399.50 g/mol
Exact Mass399.24
IUPAC Name3-[9-[3-(dimethylamino)propyl]-5-nitro-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-2-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCN1c2ccc([N+](=O)[O-])nc2N(CCCN(C)C)c2cccnc21
InChIInChI=1S/C20H29N7O2/c1-23(2)12-6-14-25-17-9-10-18(27(28)29)22-20(17)26(15-7-13-24(3)4)16-8-5-11-21-19(16)25/h5,8-11H,6-7,12-15H2,1-4H3
InChIKeyPELRZHHIKSYZLQ-UHFFFAOYSA-N
XLogP2.88
TPSA81.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[9-[3-(dimethylamino)propyl]-5-nitro-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-2-yl]-N,N-dimethylpropan-1-amine with MolForge

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Related Compounds

2,9-bis[3-(dimethylamino)propyl]-2,4,9,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene-5-carbaldehyde
CID 11058062
N,N-dimethyl-3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-1-amine;dihydrochloride
CID 71587927
N,N-dimethyl-3-(18-thia-11,13-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaen-11-yl)propan-1-amine
CID 110174266
3-(7-chloropyrido[3,2-b][1,4]benzothiazin-10-yl)-N,N-dimethylpropan-1-amine
CID 139362521
N,N-dimethyl-2-(5-oxopyrido[3,2-b][1,4]benzothiazin-10-yl)ethanamine
CID 110174393
2,9-bis(3-methoxypropyl)-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
CID 101397613
1-[10-[3-(dimethylamino)propyl]pyrido[3,2-b][1,4]benzothiazin-7-yl]ethanone;hydrochloride
CID 110174629
3-pyrido[3,2-b][1,4]benzothiazin-10-yl-N,N-bis(trideuteriomethyl)propan-1-amine
CID 71751860
3-[6-(3-chlorophenyl)pyrido[2,3-b][1,4]benzodiazepin-11-yl]-N,N-dimethylpropan-1-amine
CID 15586684
N,N-dimethyl-3-(8-nitropyridazino[3,4-b][1,4]benzoxazin-5-yl)propan-1-amine
CID 6410486
11-[3-[di(propan-2-yl)amino]propyl]-5-methylpyrido[2,3-b][1,4]benzodiazepin-6-one
CID 21438315
1-[3-(dimethylamino)propyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 114526130

Frequently Asked Questions

What is the IUPAC name of 3-[9-[3-(dimethylamino)propyl]-5-nitro-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-2-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[9-[3-(dimethylamino)propyl]-5-nitro-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-2-yl]-N,N-dimethylpropan-1-amine (CID 11761176) is 3-[9-[3-(dimethylamino)propyl]-5-nitro-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-2-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[9-[3-(dimethylamino)propyl]-5-nitro-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-2-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[9-[3-(dimethylamino)propyl]-5-nitro-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-2-yl]-N,N-dimethylpropan-1-amine is CN(C)CCCN1c2ccc([N+](=O)[O-])nc2N(CCCN(C)C)c2cccnc21.
What is the InChIKey of 3-[9-[3-(dimethylamino)propyl]-5-nitro-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-2-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is PELRZHHIKSYZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O2/c1-23(2)12-6-14-25-17-9-10-18(27(28)29)22-20(17)26(15-7-13-24(3)4)16-8-5-11-21-19(16)25/h5,8-11H,6-7,12-15H2,1-4H3.
What are the key properties of 3-[9-[3-(dimethylamino)propyl]-5-nitro-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-2-yl]-N,N-dimethylpropan-1-amine?
3-[9-[3-(dimethylamino)propyl]-5-nitro-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-2-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 399.50 g/mol, XLogP of 2.88, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[3-(dimethylamino)propyl]-5-nitro-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-2-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 11761176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).