(1R,4aS,10aR)-1-(isocyanatomethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene

C21H29NO — CID 102389447

IUPAC(1R,4aS,10aR)-1-(isocyanatomethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CN=C=O)CCC[C@]21C
InChIInChI=1S/C21H29NO/c1-15(2)16-6-8-18-17(12-16)7-9-19-20(3,13-22-14-23)10-5-11-21(18,19)4/h6,8,12,15,19H,5,7,9-11,13H2,1-4H3/t19-,20-,21+/m0/s1
InChIKeyALEGNBRGXZBMJD-PCCBWWKXSA-N
MW311.47 g/mol
LogP5.16
Rot. Bonds3

About (1R,4aS,10aR)-1-(isocyanatomethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene

(1R,4aS,10aR)-1-(isocyanatomethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene (PubChem CID 102389447) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is (1R,4aS,10aR)-1-(isocyanatomethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene.

Molecular Properties

Compound Name(1R,4aS,10aR)-1-(isocyanatomethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
PubChem CID102389447
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name(1R,4aS,10aR)-1-(isocyanatomethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CN=C=O)CCC[C@]21C
InChIInChI=1S/C21H29NO/c1-15(2)16-6-8-18-17(12-16)7-9-19-20(3,13-22-14-23)10-5-11-21(18,19)4/h6,8,12,15,19H,5,7,9-11,13H2,1-4H3/t19-,20-,21+/m0/s1
InChIKeyALEGNBRGXZBMJD-PCCBWWKXSA-N
XLogP5.16
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze (1R,4aS,10aR)-1-(isocyanatomethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene 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 (1R,4aS,10aR)-1-(isocyanatomethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene?
The IUPAC name of (1R,4aS,10aR)-1-(isocyanatomethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene (CID 102389447) is (1R,4aS,10aR)-1-(isocyanatomethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene.
What is the SMILES notation for (1R,4aS,10aR)-1-(isocyanatomethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene?
The canonical SMILES for (1R,4aS,10aR)-1-(isocyanatomethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene is CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CN=C=O)CCC[C@]21C.
What is the InChIKey of (1R,4aS,10aR)-1-(isocyanatomethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene?
The InChIKey is ALEGNBRGXZBMJD-PCCBWWKXSA-N. The full InChI is InChI=1S/C21H29NO/c1-15(2)16-6-8-18-17(12-16)7-9-19-20(3,13-22-14-23)10-5-11-21(18,19)4/h6,8,12,15,19H,5,7,9-11,13H2,1-4H3/t19-,20-,21+/m0/s1.
What are the key properties of (1R,4aS,10aR)-1-(isocyanatomethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene?
(1R,4aS,10aR)-1-(isocyanatomethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene has a molecular weight of 311.47 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,10aR)-1-(isocyanatomethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene is sourced from PubChem (CID 102389447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).