(3aS,4R,5S,7aS)-5-[(5R,6S)-6-(aminomethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-N,7a-dimethyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-amine

C21H34N4 — CID 175097357

IUPAC(3aS,4R,5S,7aS)-5-[(5R,6S)-6-(aminomethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-N,7a-dimethyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-amine
SMILESC=C1CC[C@@H]2[C@H](NC)[C@H]([C@]3(C)Cc4cn[nH]c4C[C@@H]3CN)CC[C@]12C
InChIInChI=1S/C21H34N4/c1-13-5-6-16-19(23-4)17(7-8-20(13,16)2)21(3)10-14-12-24-25-18(14)9-15(21)11-22/h12,15-17,19,23H,1,5-11,22H2,2-4H3,(H,24,25)/t15-,16-,17-,19+,20-,21-/m1/s1
InChIKeyUTKQCKFUDHFBOH-PGGJBCGDSA-N
MW342.53 g/mol
LogP3.06
Rot. Bonds3

About (3aS,4R,5S,7aS)-5-[(5R,6S)-6-(aminomethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-N,7a-dimethyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-amine

(3aS,4R,5S,7aS)-5-[(5R,6S)-6-(aminomethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-N,7a-dimethyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-amine (PubChem CID 175097357) has the molecular formula C21H34N4 and a molecular weight of 342.53 g/mol. Its IUPAC name is (3aS,4R,5S,7aS)-5-[(5R,6S)-6-(aminomethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-N,7a-dimethyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-amine.

Molecular Properties

Compound Name(3aS,4R,5S,7aS)-5-[(5R,6S)-6-(aminomethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-N,7a-dimethyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-amine
PubChem CID175097357
Molecular FormulaC21H34N4
Molecular Weight342.53 g/mol
Exact Mass342.28
IUPAC Name(3aS,4R,5S,7aS)-5-[(5R,6S)-6-(aminomethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-N,7a-dimethyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-amine
SMILESC=C1CC[C@@H]2[C@H](NC)[C@H]([C@]3(C)Cc4cn[nH]c4C[C@@H]3CN)CC[C@]12C
InChIInChI=1S/C21H34N4/c1-13-5-6-16-19(23-4)17(7-8-20(13,16)2)21(3)10-14-12-24-25-18(14)9-15(21)11-22/h12,15-17,19,23H,1,5-11,22H2,2-4H3,(H,24,25)/t15-,16-,17-,19+,20-,21-/m1/s1
InChIKeyUTKQCKFUDHFBOH-PGGJBCGDSA-N
XLogP3.06
TPSA66.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.53
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,4R,5S,7aS)-5-[(5R,6S)-6-(aminomethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-N,7a-dimethyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5S,7aS)-5-[(5R,6S)-6-(aminomethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-N,7a-dimethyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-amine?
The IUPAC name of (3aS,4R,5S,7aS)-5-[(5R,6S)-6-(aminomethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-N,7a-dimethyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-amine (CID 175097357) is (3aS,4R,5S,7aS)-5-[(5R,6S)-6-(aminomethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-N,7a-dimethyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-amine.
What is the SMILES notation for (3aS,4R,5S,7aS)-5-[(5R,6S)-6-(aminomethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-N,7a-dimethyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-amine?
The canonical SMILES for (3aS,4R,5S,7aS)-5-[(5R,6S)-6-(aminomethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-N,7a-dimethyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-amine is C=C1CC[C@@H]2[C@H](NC)[C@H]([C@]3(C)Cc4cn[nH]c4C[C@@H]3CN)CC[C@]12C.
What is the InChIKey of (3aS,4R,5S,7aS)-5-[(5R,6S)-6-(aminomethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-N,7a-dimethyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-amine?
The InChIKey is UTKQCKFUDHFBOH-PGGJBCGDSA-N. The full InChI is InChI=1S/C21H34N4/c1-13-5-6-16-19(23-4)17(7-8-20(13,16)2)21(3)10-14-12-24-25-18(14)9-15(21)11-22/h12,15-17,19,23H,1,5-11,22H2,2-4H3,(H,24,25)/t15-,16-,17-,19+,20-,21-/m1/s1.
What are the key properties of (3aS,4R,5S,7aS)-5-[(5R,6S)-6-(aminomethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-N,7a-dimethyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-amine?
(3aS,4R,5S,7aS)-5-[(5R,6S)-6-(aminomethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-N,7a-dimethyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-amine has a molecular weight of 342.53 g/mol, XLogP of 3.06, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5S,7aS)-5-[(5R,6S)-6-(aminomethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-N,7a-dimethyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-amine is sourced from PubChem (CID 175097357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).