N-[(2S)-1-[(2R,4R)-4-(7-ethenyl-6-methoxynaphthalen-2-yl)-4-methoxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]oct-7-enamide

C33H46N2O4 — CID 89077974

IUPACN-[(2S)-1-[(2R,4R)-4-(7-ethenyl-6-methoxynaphthalen-2-yl)-4-methoxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]oct-7-enamide
SMILESC=CCCCCCC(=O)N[C@H](C(=O)N1C[C@](OC)(c2ccc3cc(OC)c(C=C)cc3c2)C[C@H]1C)C(C)(C)C
InChIInChI=1S/C33H46N2O4/c1-9-11-12-13-14-15-29(36)34-30(32(4,5)6)31(37)35-22-33(39-8,21-23(35)3)27-17-16-25-20-28(38-7)24(10-2)18-26(25)19-27/h9-10,16-20,23,30H,1-2,11-15,21-22H2,3-8H3,(H,34,36)/t23-,30-,33+/m1/s1
InChIKeyJOMDGZLUSSFWEG-JWOPOHGRSA-N
MW534.74 g/mol
LogP6.62
Rot. Bonds12

About N-[(2S)-1-[(2R,4R)-4-(7-ethenyl-6-methoxynaphthalen-2-yl)-4-methoxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]oct-7-enamide

N-[(2S)-1-[(2R,4R)-4-(7-ethenyl-6-methoxynaphthalen-2-yl)-4-methoxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]oct-7-enamide (PubChem CID 89077974) has the molecular formula C33H46N2O4 and a molecular weight of 534.74 g/mol. Its IUPAC name is N-[(2S)-1-[(2R,4R)-4-(7-ethenyl-6-methoxynaphthalen-2-yl)-4-methoxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]oct-7-enamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2R,4R)-4-(7-ethenyl-6-methoxynaphthalen-2-yl)-4-methoxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]oct-7-enamide
PubChem CID89077974
Molecular FormulaC33H46N2O4
Molecular Weight534.74 g/mol
Exact Mass534.35
IUPAC NameN-[(2S)-1-[(2R,4R)-4-(7-ethenyl-6-methoxynaphthalen-2-yl)-4-methoxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]oct-7-enamide
SMILESC=CCCCCCC(=O)N[C@H](C(=O)N1C[C@](OC)(c2ccc3cc(OC)c(C=C)cc3c2)C[C@H]1C)C(C)(C)C
InChIInChI=1S/C33H46N2O4/c1-9-11-12-13-14-15-29(36)34-30(32(4,5)6)31(37)35-22-33(39-8,21-23(35)3)27-17-16-25-20-28(38-7)24(10-2)18-26(25)19-27/h9-10,16-20,23,30H,1-2,11-15,21-22H2,3-8H3,(H,34,36)/t23-,30-,33+/m1/s1
InChIKeyJOMDGZLUSSFWEG-JWOPOHGRSA-N
XLogP6.62
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.74
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-1-[(2R,4R)-4-(7-ethenyl-6-methoxynaphthalen-2-yl)-4-methoxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]oct-7-enamide?
The IUPAC name of N-[(2S)-1-[(2R,4R)-4-(7-ethenyl-6-methoxynaphthalen-2-yl)-4-methoxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]oct-7-enamide (CID 89077974) is N-[(2S)-1-[(2R,4R)-4-(7-ethenyl-6-methoxynaphthalen-2-yl)-4-methoxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]oct-7-enamide.
What is the SMILES notation for N-[(2S)-1-[(2R,4R)-4-(7-ethenyl-6-methoxynaphthalen-2-yl)-4-methoxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]oct-7-enamide?
The canonical SMILES for N-[(2S)-1-[(2R,4R)-4-(7-ethenyl-6-methoxynaphthalen-2-yl)-4-methoxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]oct-7-enamide is C=CCCCCCC(=O)N[C@H](C(=O)N1C[C@](OC)(c2ccc3cc(OC)c(C=C)cc3c2)C[C@H]1C)C(C)(C)C.
What is the InChIKey of N-[(2S)-1-[(2R,4R)-4-(7-ethenyl-6-methoxynaphthalen-2-yl)-4-methoxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]oct-7-enamide?
The InChIKey is JOMDGZLUSSFWEG-JWOPOHGRSA-N. The full InChI is InChI=1S/C33H46N2O4/c1-9-11-12-13-14-15-29(36)34-30(32(4,5)6)31(37)35-22-33(39-8,21-23(35)3)27-17-16-25-20-28(38-7)24(10-2)18-26(25)19-27/h9-10,16-20,23,30H,1-2,11-15,21-22H2,3-8H3,(H,34,36)/t23-,30-,33+/m1/s1.
What are the key properties of N-[(2S)-1-[(2R,4R)-4-(7-ethenyl-6-methoxynaphthalen-2-yl)-4-methoxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]oct-7-enamide?
N-[(2S)-1-[(2R,4R)-4-(7-ethenyl-6-methoxynaphthalen-2-yl)-4-methoxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]oct-7-enamide has a molecular weight of 534.74 g/mol, XLogP of 6.62, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2R,4R)-4-(7-ethenyl-6-methoxynaphthalen-2-yl)-4-methoxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]oct-7-enamide is sourced from PubChem (CID 89077974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).