N-[(2S,5R,8R,8aR)-2,5-dimethyl-8-propan-2-yl-3,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl]formamide

C16H27NO — CID 10422187

IUPACN-[(2S,5R,8R,8aR)-2,5-dimethyl-8-propan-2-yl-3,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl]formamide
SMILESCC(C)[C@H]1CC[C@@H](C)C2=CC[C@](C)(NC=O)C[C@@H]21
InChIInChI=1S/C16H27NO/c1-11(2)13-6-5-12(3)14-7-8-16(4,17-10-18)9-15(13)14/h7,10-13,15H,5-6,8-9H2,1-4H3,(H,17,18)/t12-,13-,15-,16+/m1/s1
InChIKeyOZDCCYQQEMKOSA-XOUADPBQSA-N
MW249.40 g/mol
LogP3.53
Rot. Bonds3

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

N-[(2S,5R,8R,8aR)-2,5-dimethyl-8-propan-2-yl-3,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl]formamide (PubChem CID 10422187) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is N-[(2S,5R,8R,8aR)-2,5-dimethyl-8-propan-2-yl-3,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl]formamide.

Molecular Properties

Compound NameN-[(2S,5R,8R,8aR)-2,5-dimethyl-8-propan-2-yl-3,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl]formamide
PubChem CID10422187
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC NameN-[(2S,5R,8R,8aR)-2,5-dimethyl-8-propan-2-yl-3,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl]formamide
SMILESCC(C)[C@H]1CC[C@@H](C)C2=CC[C@](C)(NC=O)C[C@@H]21
InChIInChI=1S/C16H27NO/c1-11(2)13-6-5-12(3)14-7-8-16(4,17-10-18)9-15(13)14/h7,10-13,15H,5-6,8-9H2,1-4H3,(H,17,18)/t12-,13-,15-,16+/m1/s1
InChIKeyOZDCCYQQEMKOSA-XOUADPBQSA-N
XLogP3.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,5R,8R,8aR)-2,5-dimethyl-8-propan-2-yl-3,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl]formamide?
The IUPAC name of N-[(2S,5R,8R,8aR)-2,5-dimethyl-8-propan-2-yl-3,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl]formamide (CID 10422187) is N-[(2S,5R,8R,8aR)-2,5-dimethyl-8-propan-2-yl-3,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl]formamide.
What is the SMILES notation for N-[(2S,5R,8R,8aR)-2,5-dimethyl-8-propan-2-yl-3,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl]formamide?
The canonical SMILES for N-[(2S,5R,8R,8aR)-2,5-dimethyl-8-propan-2-yl-3,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl]formamide is CC(C)[C@H]1CC[C@@H](C)C2=CC[C@](C)(NC=O)C[C@@H]21.
What is the InChIKey of N-[(2S,5R,8R,8aR)-2,5-dimethyl-8-propan-2-yl-3,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl]formamide?
The InChIKey is OZDCCYQQEMKOSA-XOUADPBQSA-N. The full InChI is InChI=1S/C16H27NO/c1-11(2)13-6-5-12(3)14-7-8-16(4,17-10-18)9-15(13)14/h7,10-13,15H,5-6,8-9H2,1-4H3,(H,17,18)/t12-,13-,15-,16+/m1/s1.
What are the key properties of N-[(2S,5R,8R,8aR)-2,5-dimethyl-8-propan-2-yl-3,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl]formamide?
N-[(2S,5R,8R,8aR)-2,5-dimethyl-8-propan-2-yl-3,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl]formamide has a molecular weight of 249.40 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,5R,8R,8aR)-2,5-dimethyl-8-propan-2-yl-3,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl]formamide is sourced from PubChem (CID 10422187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).