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

C22H34N2O2 — CID 15818237

IUPACN-[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
SMILES[C-]#[N+][C@]1(C)CC[C@@H]([C@]2(C)CC[C@H](C(C)(C)NC=O)O2)[C@@H]2C=C(C)CC[C@@H]21
InChIInChI=1S/C22H34N2O2/c1-15-7-8-17-16(13-15)18(9-11-21(17,4)23-6)22(5)12-10-19(26-22)20(2,3)24-14-25/h13-14,16-19H,7-12H2,1-5H3,(H,24,25)/t16-,17+,18-,19-,21-,22+/m1/s1
InChIKeyGBTPTPUHMWBISR-NBIPDHRESA-N
MW358.53 g/mol
LogP4.51
Rot. Bonds4

About 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

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 (PubChem CID 15818237) has the molecular formula C22H34N2O2 and a molecular weight of 358.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID15818237
Molecular FormulaC22H34N2O2
Molecular Weight358.53 g/mol
Exact Mass358.26
IUPAC NameN-[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
SMILES[C-]#[N+][C@]1(C)CC[C@@H]([C@]2(C)CC[C@H](C(C)(C)NC=O)O2)[C@@H]2C=C(C)CC[C@@H]21
InChIInChI=1S/C22H34N2O2/c1-15-7-8-17-16(13-15)18(9-11-21(17,4)23-6)22(5)12-10-19(26-22)20(2,3)24-14-25/h13-14,16-19H,7-12H2,1-5H3,(H,24,25)/t16-,17+,18-,19-,21-,22+/m1/s1
InChIKeyGBTPTPUHMWBISR-NBIPDHRESA-N
XLogP4.51
TPSA42.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[(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
(1R,2R,4aS,5S,8S)-1,5-diisocyano-8-[(2R,5S)-5-(2-isocyanopropan-2-yl)-2-methyloxolan-2-yl]-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol
CID 23425201
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
(1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl)-methylidyneazanium
CID 162800855
4,4,7-trimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
CID 72512205
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
2-[(4R,4aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]-2-methyloxirane
CID 89167305
(1S,4R,4aR)-1,4,6-trimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 89094088
1-chloro-2,5-dimethyl-5-(methylamino)-8-[2-methyl-5-[2-(methylamino)propan-2-yl]oxolan-2-yl]-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol
CID 163119785
1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodec-7-ene-4,6-diol
CID 162946940
(5S,8R,9S,10R,13S,14R,17S)-17-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,14-tetramethyl-2,5,6,7,8,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124522756

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+][C@]1(C)CC[C@@H]([C@]2(C)CC[C@H](C(C)(C)NC=O)O2)[C@@H]2C=C(C)CC[C@@H]21.
What is the InChIKey of 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?
The InChIKey is GBTPTPUHMWBISR-NBIPDHRESA-N. The full InChI is InChI=1S/C22H34N2O2/c1-15-7-8-17-16(13-15)18(9-11-21(17,4)23-6)22(5)12-10-19(26-22)20(2,3)24-14-25/h13-14,16-19H,7-12H2,1-5H3,(H,24,25)/t16-,17+,18-,19-,21-,22+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 358.53 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 15818237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).