N,N,3-trimethyl-6-nitro-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine

C25H29N3O3 — CID 11956574

IUPACN,N,3-trimethyl-6-nitro-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
SMILESCC1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)C2(CCC(c3ccccc3)(N(C)C)CC2)O1
InChIInChI=1S/C25H29N3O3/c1-17-15-21-20-16-19(28(29)30)9-10-22(20)26-23(21)25(31-17)13-11-24(12-14-25,27(2)3)18-7-5-4-6-8-18/h4-10,16-17,26H,11-15H2,1-3H3
InChIKeyAULHNJBHSOXPMG-UHFFFAOYSA-N
MW419.53 g/mol
LogP5.26
Rot. Bonds3

About N,N,3-trimethyl-6-nitro-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine

N,N,3-trimethyl-6-nitro-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine (PubChem CID 11956574) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is N,N,3-trimethyl-6-nitro-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine.

Molecular Properties

Compound NameN,N,3-trimethyl-6-nitro-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
PubChem CID11956574
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC NameN,N,3-trimethyl-6-nitro-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
SMILESCC1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)C2(CCC(c3ccccc3)(N(C)C)CC2)O1
InChIInChI=1S/C25H29N3O3/c1-17-15-21-20-16-19(28(29)30)9-10-22(20)26-23(21)25(31-17)13-11-24(12-14-25,27(2)3)18-7-5-4-6-8-18/h4-10,16-17,26H,11-15H2,1-3H3
InChIKeyAULHNJBHSOXPMG-UHFFFAOYSA-N
XLogP5.26
TPSA71.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.26
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'}

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Related Compounds

Cebranopadol
CID 11848225
N,N-dimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;hydrochloride
CID 66986402
2-(Methoxymethyl)-1-methyl-5-nitro-3-phenylindole
CID 748659
1-methyl-5-nitro-3-phenyl-2-(propoxymethyl)-1H-indole
CID 71148612
2-((benzyloxy)methyl)-1-methyl-5-nitro-3-phenyl-1H-indole
CID 71148622
Lexanopadol
CID 24798598
6-methoxy-N,N-dimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;hydrochloride
CID 66986364
2-((2-methoxyethoxy)methyl)-1-methyl-5-nitro-3-phenyl-1H-indole
CID 71148620
N,N-dimethyl-N-{4-phenyl-2',3',4',9'-tetrahydrospiro[cyclohexane-1,1'-pyrano[3,4-b]indol]-4-yl}-amine
CID 10406239
N,N,3,6-tetramethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
CID 11956286
1'-(4-fluorophenyl)-N,N-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
CID 11956287
1'-(3-fluorophenyl)-N,N-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
CID 11956413

Frequently Asked Questions

What is the IUPAC name of N,N,3-trimethyl-6-nitro-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine?
The IUPAC name of N,N,3-trimethyl-6-nitro-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine (CID 11956574) is N,N,3-trimethyl-6-nitro-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine.
What is the SMILES notation for N,N,3-trimethyl-6-nitro-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine?
The canonical SMILES for N,N,3-trimethyl-6-nitro-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine is CC1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)C2(CCC(c3ccccc3)(N(C)C)CC2)O1.
What is the InChIKey of N,N,3-trimethyl-6-nitro-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine?
The InChIKey is AULHNJBHSOXPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-17-15-21-20-16-19(28(29)30)9-10-22(20)26-23(21)25(31-17)13-11-24(12-14-25,27(2)3)18-7-5-4-6-8-18/h4-10,16-17,26H,11-15H2,1-3H3.
What are the key properties of N,N,3-trimethyl-6-nitro-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine?
N,N,3-trimethyl-6-nitro-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine has a molecular weight of 419.53 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,3-trimethyl-6-nitro-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine is sourced from PubChem (CID 11956574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).