(4aR,5S)-8-nitro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile

C21H24N6O2 — CID 40794328

IUPAC(4aR,5S)-8-nitro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile
SMILESN#C[C@]1(c2nnc3n2CCCCC3)Cc2cc([N+](=O)[O-])ccc2N2CCCC[C@@H]21
InChIInChI=1S/C21H24N6O2/c22-14-21(20-24-23-19-7-2-1-4-11-26(19)20)13-15-12-16(27(28)29)8-9-17(15)25-10-5-3-6-18(21)25/h8-9,12,18H,1-7,10-11,13H2/t18-,21-/m1/s1
InChIKeyIAQJVDOIAZPKIE-WIYYLYMNSA-N
MW392.46 g/mol
LogP3.29
Rot. Bonds2

About (4aR,5S)-8-nitro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile

(4aR,5S)-8-nitro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile (PubChem CID 40794328) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is (4aR,5S)-8-nitro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile.

Molecular Properties

Compound Name(4aR,5S)-8-nitro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile
PubChem CID40794328
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name(4aR,5S)-8-nitro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile
SMILESN#C[C@]1(c2nnc3n2CCCCC3)Cc2cc([N+](=O)[O-])ccc2N2CCCC[C@@H]21
InChIInChI=1S/C21H24N6O2/c22-14-21(20-24-23-19-7-2-1-4-11-26(19)20)13-15-12-16(27(28)29)8-9-17(15)25-10-5-3-6-18(21)25/h8-9,12,18H,1-7,10-11,13H2/t18-,21-/m1/s1
InChIKeyIAQJVDOIAZPKIE-WIYYLYMNSA-N
XLogP3.29
TPSA100.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S)-8-nitro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile?
The IUPAC name of (4aR,5S)-8-nitro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile (CID 40794328) is (4aR,5S)-8-nitro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile.
What is the SMILES notation for (4aR,5S)-8-nitro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile?
The canonical SMILES for (4aR,5S)-8-nitro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile is N#C[C@]1(c2nnc3n2CCCCC3)Cc2cc([N+](=O)[O-])ccc2N2CCCC[C@@H]21.
What is the InChIKey of (4aR,5S)-8-nitro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile?
The InChIKey is IAQJVDOIAZPKIE-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H24N6O2/c22-14-21(20-24-23-19-7-2-1-4-11-26(19)20)13-15-12-16(27(28)29)8-9-17(15)25-10-5-3-6-18(21)25/h8-9,12,18H,1-7,10-11,13H2/t18-,21-/m1/s1.
What are the key properties of (4aR,5S)-8-nitro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile?
(4aR,5S)-8-nitro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile has a molecular weight of 392.46 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S)-8-nitro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile is sourced from PubChem (CID 40794328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).