N-[2-(3',11,12b-trimethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl)ethyl]-2,2-dimethylpropanamide

C34H54N2O3 — CID 78003699

IUPACN-[2-(3',11,12b-trimethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl)ethyl]-2,2-dimethylpropanamide
SMILESCC1=C2CC3C(CCC4CC(=O)CCC43C)C2CCC2(C1)OC1CCCN(CCNC(=O)C(C)(C)C)C1C2C
InChIInChI=1S/C34H54N2O3/c1-21-20-34(22(2)30-29(39-34)8-7-16-36(30)17-15-35-31(38)32(3,4)5)14-12-25-26-10-9-23-18-24(37)11-13-33(23,6)28(26)19-27(21)25/h22-23,25-26,28-30H,7-20H2,1-6H3,(H,35,38)
InChIKeyHGQVJDBNPCNJDI-UHFFFAOYSA-N
MW538.82 g/mol
LogP6.31
Rot. Bonds3

About N-[2-(3',11,12b-trimethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl)ethyl]-2,2-dimethylpropanamide

N-[2-(3',11,12b-trimethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl)ethyl]-2,2-dimethylpropanamide (PubChem CID 78003699) has the molecular formula C34H54N2O3 and a molecular weight of 538.82 g/mol. Its IUPAC name is N-[2-(3',11,12b-trimethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl)ethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-(3',11,12b-trimethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl)ethyl]-2,2-dimethylpropanamide
PubChem CID78003699
Molecular FormulaC34H54N2O3
Molecular Weight538.82 g/mol
Exact Mass538.41
IUPAC NameN-[2-(3',11,12b-trimethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl)ethyl]-2,2-dimethylpropanamide
SMILESCC1=C2CC3C(CCC4CC(=O)CCC43C)C2CCC2(C1)OC1CCCN(CCNC(=O)C(C)(C)C)C1C2C
InChIInChI=1S/C34H54N2O3/c1-21-20-34(22(2)30-29(39-34)8-7-16-36(30)17-15-35-31(38)32(3,4)5)14-12-25-26-10-9-23-18-24(37)11-13-33(23,6)28(26)19-27(21)25/h22-23,25-26,28-30H,7-20H2,1-6H3,(H,35,38)
InChIKeyHGQVJDBNPCNJDI-UHFFFAOYSA-N
XLogP6.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.82
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-(3',11,12b-trimethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl)ethyl]-2,2-dimethylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3',11,12b-trimethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl)ethyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-(3',11,12b-trimethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl)ethyl]-2,2-dimethylpropanamide (CID 78003699) is N-[2-(3',11,12b-trimethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl)ethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-(3',11,12b-trimethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl)ethyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-(3',11,12b-trimethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl)ethyl]-2,2-dimethylpropanamide is CC1=C2CC3C(CCC4CC(=O)CCC43C)C2CCC2(C1)OC1CCCN(CCNC(=O)C(C)(C)C)C1C2C.
What is the InChIKey of N-[2-(3',11,12b-trimethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl)ethyl]-2,2-dimethylpropanamide?
The InChIKey is HGQVJDBNPCNJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54N2O3/c1-21-20-34(22(2)30-29(39-34)8-7-16-36(30)17-15-35-31(38)32(3,4)5)14-12-25-26-10-9-23-18-24(37)11-13-33(23,6)28(26)19-27(21)25/h22-23,25-26,28-30H,7-20H2,1-6H3,(H,35,38).
What are the key properties of N-[2-(3',11,12b-trimethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl)ethyl]-2,2-dimethylpropanamide?
N-[2-(3',11,12b-trimethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl)ethyl]-2,2-dimethylpropanamide has a molecular weight of 538.82 g/mol, XLogP of 6.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3',11,12b-trimethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl)ethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 78003699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).