[(3S,4R)-4-[2-[(Z)-but-2-en-2-yl]-1-methylcyclohexa-2,4-dien-1-yl]pyrrolidin-3-yl]-[(3S)-3-(1-methylcyclohexa-2,4-dien-1-yl)morpholin-4-yl]methanone

C27H38N2O2 — CID 143821642

IUPAC[(3S,4R)-4-[2-[(Z)-but-2-en-2-yl]-1-methylcyclohexa-2,4-dien-1-yl]pyrrolidin-3-yl]-[(3S)-3-(1-methylcyclohexa-2,4-dien-1-yl)morpholin-4-yl]methanone
SMILESC/C=C(/C)C1=CC=CCC1(C)[C@@H]1CNC[C@H]1C(=O)N1CCOC[C@@H]1C1(C)C=CC=CC1
InChIInChI=1S/C27H38N2O2/c1-5-20(2)22-11-7-10-14-27(22,4)23-18-28-17-21(23)25(30)29-15-16-31-19-24(29)26(3)12-8-6-9-13-26/h5-12,21,23-24,28H,13-19H2,1-4H3/b20-5-/t21-,23-,24-,26?,27?/m1/s1
InChIKeyNCULJOOBYWCALY-NFQLLBJHSA-N
MW422.61 g/mol
LogP4.43
Rot. Bonds4

About [(3S,4R)-4-[2-[(Z)-but-2-en-2-yl]-1-methylcyclohexa-2,4-dien-1-yl]pyrrolidin-3-yl]-[(3S)-3-(1-methylcyclohexa-2,4-dien-1-yl)morpholin-4-yl]methanone

[(3S,4R)-4-[2-[(Z)-but-2-en-2-yl]-1-methylcyclohexa-2,4-dien-1-yl]pyrrolidin-3-yl]-[(3S)-3-(1-methylcyclohexa-2,4-dien-1-yl)morpholin-4-yl]methanone (PubChem CID 143821642) has the molecular formula C27H38N2O2 and a molecular weight of 422.61 g/mol. Its IUPAC name is [(3S,4R)-4-[2-[(Z)-but-2-en-2-yl]-1-methylcyclohexa-2,4-dien-1-yl]pyrrolidin-3-yl]-[(3S)-3-(1-methylcyclohexa-2,4-dien-1-yl)morpholin-4-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-4-[2-[(Z)-but-2-en-2-yl]-1-methylcyclohexa-2,4-dien-1-yl]pyrrolidin-3-yl]-[(3S)-3-(1-methylcyclohexa-2,4-dien-1-yl)morpholin-4-yl]methanone
PubChem CID143821642
Molecular FormulaC27H38N2O2
Molecular Weight422.61 g/mol
Exact Mass422.29
IUPAC Name[(3S,4R)-4-[2-[(Z)-but-2-en-2-yl]-1-methylcyclohexa-2,4-dien-1-yl]pyrrolidin-3-yl]-[(3S)-3-(1-methylcyclohexa-2,4-dien-1-yl)morpholin-4-yl]methanone
SMILESC/C=C(/C)C1=CC=CCC1(C)[C@@H]1CNC[C@H]1C(=O)N1CCOC[C@@H]1C1(C)C=CC=CC1
InChIInChI=1S/C27H38N2O2/c1-5-20(2)22-11-7-10-14-27(22,4)23-18-28-17-21(23)25(30)29-15-16-31-19-24(29)26(3)12-8-6-9-13-26/h5-12,21,23-24,28H,13-19H2,1-4H3/b20-5-/t21-,23-,24-,26?,27?/m1/s1
InChIKeyNCULJOOBYWCALY-NFQLLBJHSA-N
XLogP4.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.61
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3S,4R)-4-[2-[(Z)-but-2-en-2-yl]-1-methylcyclohexa-2,4-dien-1-yl]pyrrolidin-3-yl]-[(3S)-3-(1-methylcyclohexa-2,4-dien-1-yl)morpholin-4-yl]methanone with MolForge

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Related Compounds

[(3S)-3-cyclohexylmorpholin-4-yl]-[(3S,4R)-4-[6-(3-propoxycyclohexyl)cyclohexen-1-yl]pyrrolidin-3-yl]methanone
CID 70259365
(Z,3S)-7-amino-2,2-dimethyl-3-(6-methylcyclohex-2-en-1-yl)-7-[4-(1-morpholin-4-ylethyl)cyclohexyl]-4-prop-1-en-2-ylhept-4-enamide
CID 89300534
1-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-{2-[(2-methoxyethyl)amino]ethyl}-2-pyrrolidinone
CID 118755195
(5S)-1-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-5-[2-(2-methoxyethylamino)ethyl]pyrrolidin-2-one
CID 125160429
(5R)-1-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-5-[2-(2-methoxyethylamino)ethyl]pyrrolidin-2-one
CID 125160434

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-[2-[(Z)-but-2-en-2-yl]-1-methylcyclohexa-2,4-dien-1-yl]pyrrolidin-3-yl]-[(3S)-3-(1-methylcyclohexa-2,4-dien-1-yl)morpholin-4-yl]methanone?
The IUPAC name of [(3S,4R)-4-[2-[(Z)-but-2-en-2-yl]-1-methylcyclohexa-2,4-dien-1-yl]pyrrolidin-3-yl]-[(3S)-3-(1-methylcyclohexa-2,4-dien-1-yl)morpholin-4-yl]methanone (CID 143821642) is [(3S,4R)-4-[2-[(Z)-but-2-en-2-yl]-1-methylcyclohexa-2,4-dien-1-yl]pyrrolidin-3-yl]-[(3S)-3-(1-methylcyclohexa-2,4-dien-1-yl)morpholin-4-yl]methanone.
What is the SMILES notation for [(3S,4R)-4-[2-[(Z)-but-2-en-2-yl]-1-methylcyclohexa-2,4-dien-1-yl]pyrrolidin-3-yl]-[(3S)-3-(1-methylcyclohexa-2,4-dien-1-yl)morpholin-4-yl]methanone?
The canonical SMILES for [(3S,4R)-4-[2-[(Z)-but-2-en-2-yl]-1-methylcyclohexa-2,4-dien-1-yl]pyrrolidin-3-yl]-[(3S)-3-(1-methylcyclohexa-2,4-dien-1-yl)morpholin-4-yl]methanone is C/C=C(/C)C1=CC=CCC1(C)[C@@H]1CNC[C@H]1C(=O)N1CCOC[C@@H]1C1(C)C=CC=CC1.
What is the InChIKey of [(3S,4R)-4-[2-[(Z)-but-2-en-2-yl]-1-methylcyclohexa-2,4-dien-1-yl]pyrrolidin-3-yl]-[(3S)-3-(1-methylcyclohexa-2,4-dien-1-yl)morpholin-4-yl]methanone?
The InChIKey is NCULJOOBYWCALY-NFQLLBJHSA-N. The full InChI is InChI=1S/C27H38N2O2/c1-5-20(2)22-11-7-10-14-27(22,4)23-18-28-17-21(23)25(30)29-15-16-31-19-24(29)26(3)12-8-6-9-13-26/h5-12,21,23-24,28H,13-19H2,1-4H3/b20-5-/t21-,23-,24-,26?,27?/m1/s1.
What are the key properties of [(3S,4R)-4-[2-[(Z)-but-2-en-2-yl]-1-methylcyclohexa-2,4-dien-1-yl]pyrrolidin-3-yl]-[(3S)-3-(1-methylcyclohexa-2,4-dien-1-yl)morpholin-4-yl]methanone?
[(3S,4R)-4-[2-[(Z)-but-2-en-2-yl]-1-methylcyclohexa-2,4-dien-1-yl]pyrrolidin-3-yl]-[(3S)-3-(1-methylcyclohexa-2,4-dien-1-yl)morpholin-4-yl]methanone has a molecular weight of 422.61 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-[2-[(Z)-but-2-en-2-yl]-1-methylcyclohexa-2,4-dien-1-yl]pyrrolidin-3-yl]-[(3S)-3-(1-methylcyclohexa-2,4-dien-1-yl)morpholin-4-yl]methanone is sourced from PubChem (CID 143821642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).