N-[(1R,4R,8aR)-4-[2-(2-chloropropan-2-yl)-3,6-dihydro-2H-pyran-5-yl]-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]formamide

C21H32ClNO2 — CID 163051090

IUPACN-[(1R,4R,8aR)-4-[2-(2-chloropropan-2-yl)-3,6-dihydro-2H-pyran-5-yl]-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]formamide
SMILESCC1=CC2[C@@H](CC1)[C@](C)(NC=O)CC[C@H]2C1=CCC(C(C)(C)Cl)OC1
InChIInChI=1S/C21H32ClNO2/c1-14-5-7-18-17(11-14)16(9-10-21(18,4)23-13-24)15-6-8-19(25-12-15)20(2,3)22/h6,11,13,16-19H,5,7-10,12H2,1-4H3,(H,23,24)/t16-,17?,18+,19?,21+/m0/s1
InChIKeySQQXPBJEMWEBJP-JHQBXFDQSA-N
MW365.95 g/mol
LogP4.61
Rot. Bonds4

About N-[(1R,4R,8aR)-4-[2-(2-chloropropan-2-yl)-3,6-dihydro-2H-pyran-5-yl]-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]formamide

N-[(1R,4R,8aR)-4-[2-(2-chloropropan-2-yl)-3,6-dihydro-2H-pyran-5-yl]-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]formamide (PubChem CID 163051090) has the molecular formula C21H32ClNO2 and a molecular weight of 365.95 g/mol. Its IUPAC name is N-[(1R,4R,8aR)-4-[2-(2-chloropropan-2-yl)-3,6-dihydro-2H-pyran-5-yl]-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]formamide.

Molecular Properties

Compound NameN-[(1R,4R,8aR)-4-[2-(2-chloropropan-2-yl)-3,6-dihydro-2H-pyran-5-yl]-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]formamide
PubChem CID163051090
Molecular FormulaC21H32ClNO2
Molecular Weight365.95 g/mol
Exact Mass365.21
IUPAC NameN-[(1R,4R,8aR)-4-[2-(2-chloropropan-2-yl)-3,6-dihydro-2H-pyran-5-yl]-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]formamide
SMILESCC1=CC2[C@@H](CC1)[C@](C)(NC=O)CC[C@H]2C1=CCC(C(C)(C)Cl)OC1
InChIInChI=1S/C21H32ClNO2/c1-14-5-7-18-17(11-14)16(9-10-21(18,4)23-13-24)15-6-8-19(25-12-15)20(2,3)22/h6,11,13,16-19H,5,7-10,12H2,1-4H3,(H,23,24)/t16-,17?,18+,19?,21+/m0/s1
InChIKeySQQXPBJEMWEBJP-JHQBXFDQSA-N
XLogP4.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.95
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(1R,4R,8aR)-4-[2-(2-chloropropan-2-yl)-3,6-dihydro-2H-pyran-5-yl]-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]formamide with MolForge

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Related Compounds

N-[(1R,4R,8aR)-1,6-dimethyl-4-(2-prop-1-en-2-yl-3,6-dihydro-2H-pyran-5-yl)-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]formamide
CID 162861620
N-[(1R,4R,4aR,8aS)-4-[(2S,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]formamide
CID 10595161
N-[2-[(2R,5S)-5-[(1R,4R,4aS,8aR)-4-isocyano-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl]formamide
CID 15818237
N-[(1S,4S,4aR,8aS)-4a-hydroxy-4-[(2R,5S)-5-(2-isothiocyanatopropan-2-yl)-2-methyloxolan-2-yl]-1,6-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]formamide
CID 163034813
(1S,4R,4aR)-1,4,6-trimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 89094088
N-[(1S,3aR,4S,5aS,10aS,10bS,10cS)-1,4,7,7-tetramethyl-2,3,3a,4,5,5a,6,9,10,10a,10b,10c-dodecahydropyren-1-yl]formamide
CID 45268811
N-(1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl)formamide
CID 23425053
(1S,4R,4aS,8aR)-1,6-dimethyl-4-prop-1-en-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 163063171
(1R,2Z,6E,10E,14S)-4-hydroxy-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-triene-3-carbaldehyde
CID 10638118
(1S,2E,6E)-3,7,11,11-tetramethylbicyclo[8.1.0]undeca-2,6-diene
CID 164666823
(1S,4R,4aS,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 11990360
(4S)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 6428325

Frequently Asked Questions

What is the IUPAC name of N-[(1R,4R,8aR)-4-[2-(2-chloropropan-2-yl)-3,6-dihydro-2H-pyran-5-yl]-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]formamide?
The IUPAC name of N-[(1R,4R,8aR)-4-[2-(2-chloropropan-2-yl)-3,6-dihydro-2H-pyran-5-yl]-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]formamide (CID 163051090) is N-[(1R,4R,8aR)-4-[2-(2-chloropropan-2-yl)-3,6-dihydro-2H-pyran-5-yl]-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]formamide.
What is the SMILES notation for N-[(1R,4R,8aR)-4-[2-(2-chloropropan-2-yl)-3,6-dihydro-2H-pyran-5-yl]-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]formamide?
The canonical SMILES for N-[(1R,4R,8aR)-4-[2-(2-chloropropan-2-yl)-3,6-dihydro-2H-pyran-5-yl]-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]formamide is CC1=CC2[C@@H](CC1)[C@](C)(NC=O)CC[C@H]2C1=CCC(C(C)(C)Cl)OC1.
What is the InChIKey of N-[(1R,4R,8aR)-4-[2-(2-chloropropan-2-yl)-3,6-dihydro-2H-pyran-5-yl]-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]formamide?
The InChIKey is SQQXPBJEMWEBJP-JHQBXFDQSA-N. The full InChI is InChI=1S/C21H32ClNO2/c1-14-5-7-18-17(11-14)16(9-10-21(18,4)23-13-24)15-6-8-19(25-12-15)20(2,3)22/h6,11,13,16-19H,5,7-10,12H2,1-4H3,(H,23,24)/t16-,17?,18+,19?,21+/m0/s1.
What are the key properties of N-[(1R,4R,8aR)-4-[2-(2-chloropropan-2-yl)-3,6-dihydro-2H-pyran-5-yl]-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]formamide?
N-[(1R,4R,8aR)-4-[2-(2-chloropropan-2-yl)-3,6-dihydro-2H-pyran-5-yl]-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]formamide has a molecular weight of 365.95 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,4R,8aR)-4-[2-(2-chloropropan-2-yl)-3,6-dihydro-2H-pyran-5-yl]-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]formamide is sourced from PubChem (CID 163051090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).