[4-[(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-6-(hydroxymethyl)-5-methyl-6,7-dihydro-4H-indazol-1-yl]phenyl]-phenylmethanone

C34H41N3O2 — CID 155789819

IUPAC[4-[(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-6-(hydroxymethyl)-5-methyl-6,7-dihydro-4H-indazol-1-yl]phenyl]-phenylmethanone
SMILESC=C1CC[C@H]2[C@H](CN)[C@@H]([C@@]3(C)Cc4cnn(-c5ccc(C(=O)c6ccccc6)cc5)c4C[C@@H]3CO)CC[C@]12C
InChIInChI=1S/C34H41N3O2/c1-22-9-14-29-28(19-35)30(15-16-33(22,29)2)34(3)18-25-20-36-37(31(25)17-26(34)21-38)27-12-10-24(11-13-27)32(39)23-7-5-4-6-8-23/h4-8,10-13,20,26,28-30,38H,1,9,14-19,21,35H2,2-3H3/t26-,28+,29+,30+,33-,34+/m1/s1
InChIKeyQSMFWXLMNQFODL-HHFPRTAUSA-N
MW523.72 g/mol
LogP5.77
Rot. Bonds6

About [4-[(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-6-(hydroxymethyl)-5-methyl-6,7-dihydro-4H-indazol-1-yl]phenyl]-phenylmethanone

[4-[(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-6-(hydroxymethyl)-5-methyl-6,7-dihydro-4H-indazol-1-yl]phenyl]-phenylmethanone (PubChem CID 155789819) has the molecular formula C34H41N3O2 and a molecular weight of 523.72 g/mol. Its IUPAC name is [4-[(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-6-(hydroxymethyl)-5-methyl-6,7-dihydro-4H-indazol-1-yl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-6-(hydroxymethyl)-5-methyl-6,7-dihydro-4H-indazol-1-yl]phenyl]-phenylmethanone
PubChem CID155789819
Molecular FormulaC34H41N3O2
Molecular Weight523.72 g/mol
Exact Mass523.32
IUPAC Name[4-[(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-6-(hydroxymethyl)-5-methyl-6,7-dihydro-4H-indazol-1-yl]phenyl]-phenylmethanone
SMILESC=C1CC[C@H]2[C@H](CN)[C@@H]([C@@]3(C)Cc4cnn(-c5ccc(C(=O)c6ccccc6)cc5)c4C[C@@H]3CO)CC[C@]12C
InChIInChI=1S/C34H41N3O2/c1-22-9-14-29-28(19-35)30(15-16-33(22,29)2)34(3)18-25-20-36-37(31(25)17-26(34)21-38)27-12-10-24(11-13-27)32(39)23-7-5-4-6-8-23/h4-8,10-13,20,26,28-30,38H,1,9,14-19,21,35H2,2-3H3/t26-,28+,29+,30+,33-,34+/m1/s1
InChIKeyQSMFWXLMNQFODL-HHFPRTAUSA-N
XLogP5.77
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.72
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-6-(hydroxymethyl)-5-methyl-6,7-dihydro-4H-indazol-1-yl]phenyl]-phenylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-6-(hydroxymethyl)-5-methyl-6,7-dihydro-4H-indazol-1-yl]phenyl]-phenylmethanone?
The IUPAC name of [4-[(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-6-(hydroxymethyl)-5-methyl-6,7-dihydro-4H-indazol-1-yl]phenyl]-phenylmethanone (CID 155789819) is [4-[(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-6-(hydroxymethyl)-5-methyl-6,7-dihydro-4H-indazol-1-yl]phenyl]-phenylmethanone.
What is the SMILES notation for [4-[(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-6-(hydroxymethyl)-5-methyl-6,7-dihydro-4H-indazol-1-yl]phenyl]-phenylmethanone?
The canonical SMILES for [4-[(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-6-(hydroxymethyl)-5-methyl-6,7-dihydro-4H-indazol-1-yl]phenyl]-phenylmethanone is C=C1CC[C@H]2[C@H](CN)[C@@H]([C@@]3(C)Cc4cnn(-c5ccc(C(=O)c6ccccc6)cc5)c4C[C@@H]3CO)CC[C@]12C.
What is the InChIKey of [4-[(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-6-(hydroxymethyl)-5-methyl-6,7-dihydro-4H-indazol-1-yl]phenyl]-phenylmethanone?
The InChIKey is QSMFWXLMNQFODL-HHFPRTAUSA-N. The full InChI is InChI=1S/C34H41N3O2/c1-22-9-14-29-28(19-35)30(15-16-33(22,29)2)34(3)18-25-20-36-37(31(25)17-26(34)21-38)27-12-10-24(11-13-27)32(39)23-7-5-4-6-8-23/h4-8,10-13,20,26,28-30,38H,1,9,14-19,21,35H2,2-3H3/t26-,28+,29+,30+,33-,34+/m1/s1.
What are the key properties of [4-[(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-6-(hydroxymethyl)-5-methyl-6,7-dihydro-4H-indazol-1-yl]phenyl]-phenylmethanone?
[4-[(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-6-(hydroxymethyl)-5-methyl-6,7-dihydro-4H-indazol-1-yl]phenyl]-phenylmethanone has a molecular weight of 523.72 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-6-(hydroxymethyl)-5-methyl-6,7-dihydro-4H-indazol-1-yl]phenyl]-phenylmethanone is sourced from PubChem (CID 155789819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).