(1S,3S,4S)-4-[1-(aminomethyl)-5,5-dimethyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]iodinin-2-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol

C19H34INO2 — CID 163654611

IUPAC(1S,3S,4S)-4-[1-(aminomethyl)-5,5-dimethyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]iodinin-2-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
SMILESCC1(C)CCC2=C1CCC([C@@]1(C)CC[C@H](O)C[C@@H]1CO)I2CN
InChIInChI=1S/C19H34INO2/c1-18(2)8-7-16-15(18)4-5-17(20(16)12-21)19(3)9-6-14(23)10-13(19)11-22/h13-14,17,22-23H,4-12,21H2,1-3H3/t13-,14+,17?,19+/m1/s1
InChIKeyIPCGBMPQFALAHV-PWEXSUBRSA-N
MW435.39 g/mol
LogP3.81
Rot. Bonds3

About (1S,3S,4S)-4-[1-(aminomethyl)-5,5-dimethyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]iodinin-2-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol

(1S,3S,4S)-4-[1-(aminomethyl)-5,5-dimethyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]iodinin-2-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol (PubChem CID 163654611) has the molecular formula C19H34INO2 and a molecular weight of 435.39 g/mol. Its IUPAC name is (1S,3S,4S)-4-[1-(aminomethyl)-5,5-dimethyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]iodinin-2-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol.

Molecular Properties

Compound Name(1S,3S,4S)-4-[1-(aminomethyl)-5,5-dimethyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]iodinin-2-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
PubChem CID163654611
Molecular FormulaC19H34INO2
Molecular Weight435.39 g/mol
Exact Mass435.16
IUPAC Name(1S,3S,4S)-4-[1-(aminomethyl)-5,5-dimethyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]iodinin-2-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
SMILESCC1(C)CCC2=C1CCC([C@@]1(C)CC[C@H](O)C[C@@H]1CO)I2CN
InChIInChI=1S/C19H34INO2/c1-18(2)8-7-16-15(18)4-5-17(20(16)12-21)19(3)9-6-14(23)10-13(19)11-22/h13-14,17,22-23H,4-12,21H2,1-3H3/t13-,14+,17?,19+/m1/s1
InChIKeyIPCGBMPQFALAHV-PWEXSUBRSA-N
XLogP3.81
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.39
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze (1S,3S,4S)-4-[1-(aminomethyl)-5,5-dimethyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]iodinin-2-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S)-4-[1-(aminomethyl)-5,5-dimethyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]iodinin-2-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol?
The IUPAC name of (1S,3S,4S)-4-[1-(aminomethyl)-5,5-dimethyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]iodinin-2-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol (CID 163654611) is (1S,3S,4S)-4-[1-(aminomethyl)-5,5-dimethyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]iodinin-2-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol.
What is the SMILES notation for (1S,3S,4S)-4-[1-(aminomethyl)-5,5-dimethyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]iodinin-2-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol?
The canonical SMILES for (1S,3S,4S)-4-[1-(aminomethyl)-5,5-dimethyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]iodinin-2-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol is CC1(C)CCC2=C1CCC([C@@]1(C)CC[C@H](O)C[C@@H]1CO)I2CN.
What is the InChIKey of (1S,3S,4S)-4-[1-(aminomethyl)-5,5-dimethyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]iodinin-2-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol?
The InChIKey is IPCGBMPQFALAHV-PWEXSUBRSA-N. The full InChI is InChI=1S/C19H34INO2/c1-18(2)8-7-16-15(18)4-5-17(20(16)12-21)19(3)9-6-14(23)10-13(19)11-22/h13-14,17,22-23H,4-12,21H2,1-3H3/t13-,14+,17?,19+/m1/s1.
What are the key properties of (1S,3S,4S)-4-[1-(aminomethyl)-5,5-dimethyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]iodinin-2-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol?
(1S,3S,4S)-4-[1-(aminomethyl)-5,5-dimethyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]iodinin-2-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol has a molecular weight of 435.39 g/mol, XLogP of 3.81, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S)-4-[1-(aminomethyl)-5,5-dimethyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]iodinin-2-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol is sourced from PubChem (CID 163654611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).