2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-methylidenecyclohepta-1,3,6-trien-1-yl]-5-(4-methylphenyl)isoquinolin-1-one

C30H30N2O2 — CID 139470702

IUPAC2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-methylidenecyclohepta-1,3,6-trien-1-yl]-5-(4-methylphenyl)isoquinolin-1-one
SMILESC=C1C=CC(n2ccc3c(-c4ccc(C)cc4)cccc3c2=O)=CC=C1N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C30H30N2O2/c1-20-8-11-24(12-9-20)26-6-5-7-28-27(26)16-17-32(30(28)33)25-13-10-21(2)29(15-14-25)31-18-22(3)34-23(4)19-31/h5-17,22-23H,2,18-19H2,1,3-4H3/t22-,23+
InChIKeyKJWWNVLZXRVPQL-ZRZAMGCNSA-N
MW450.58 g/mol
LogP5.94
Rot. Bonds3

About 2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-methylidenecyclohepta-1,3,6-trien-1-yl]-5-(4-methylphenyl)isoquinolin-1-one

2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-methylidenecyclohepta-1,3,6-trien-1-yl]-5-(4-methylphenyl)isoquinolin-1-one (PubChem CID 139470702) has the molecular formula C30H30N2O2 and a molecular weight of 450.58 g/mol. Its IUPAC name is 2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-methylidenecyclohepta-1,3,6-trien-1-yl]-5-(4-methylphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-methylidenecyclohepta-1,3,6-trien-1-yl]-5-(4-methylphenyl)isoquinolin-1-one
PubChem CID139470702
Molecular FormulaC30H30N2O2
Molecular Weight450.58 g/mol
Exact Mass450.23
IUPAC Name2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-methylidenecyclohepta-1,3,6-trien-1-yl]-5-(4-methylphenyl)isoquinolin-1-one
SMILESC=C1C=CC(n2ccc3c(-c4ccc(C)cc4)cccc3c2=O)=CC=C1N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C30H30N2O2/c1-20-8-11-24(12-9-20)26-6-5-7-28-27(26)16-17-32(30(28)33)25-13-10-21(2)29(15-14-25)31-18-22(3)34-23(4)19-31/h5-17,22-23H,2,18-19H2,1,3-4H3/t22-,23+
InChIKeyKJWWNVLZXRVPQL-ZRZAMGCNSA-N
XLogP5.94
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one
CID 139470820
2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5-(4-isocyanophenyl)isoquinolin-1-one
CID 140791891
4-[5-[4-methoxy-8-(4-methylphenyl)quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine
CID 139470867
(2S)-2,6-dimethyl-4-(4-methylphenyl)morpholine
CID 166696094
2,6-dimethyl-4-[4-(4-methylphenyl)phthalazin-1-yl]morpholine
CID 6418527
3-(2,6-dimethylmorpholin-4-yl)-4-(4-methylphenyl)-1-naphthalen-1-ylpyrrole-2,5-dione
CID 110574196
4-[3-[(1E,3E,5Z)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cycloocta-1,3,5-trien-1-yl]-4-methoxyquinolin-8-yl]benzonitrile
CID 139470927
4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-oxo-1H-quinolin-8-yl]-2-methylbenzonitrile
CID 126518358
(2R)-4-[4-[8-(3,4-dichlorophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylmorpholine
CID 126518314
5-(2,6-dimethylmorpholin-4-yl)-3-hydroxyimino-1-methyl-1,4-benzodiazepin-2-one
CID 173278219
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-methyl-3-nitroquinolin-2-one
CID 7724159
6-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]pyridine-3-carbonitrile
CID 118407267

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-methylidenecyclohepta-1,3,6-trien-1-yl]-5-(4-methylphenyl)isoquinolin-1-one?
The IUPAC name of 2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-methylidenecyclohepta-1,3,6-trien-1-yl]-5-(4-methylphenyl)isoquinolin-1-one (CID 139470702) is 2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-methylidenecyclohepta-1,3,6-trien-1-yl]-5-(4-methylphenyl)isoquinolin-1-one.
What is the SMILES notation for 2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-methylidenecyclohepta-1,3,6-trien-1-yl]-5-(4-methylphenyl)isoquinolin-1-one?
The canonical SMILES for 2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-methylidenecyclohepta-1,3,6-trien-1-yl]-5-(4-methylphenyl)isoquinolin-1-one is C=C1C=CC(n2ccc3c(-c4ccc(C)cc4)cccc3c2=O)=CC=C1N1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of 2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-methylidenecyclohepta-1,3,6-trien-1-yl]-5-(4-methylphenyl)isoquinolin-1-one?
The InChIKey is KJWWNVLZXRVPQL-ZRZAMGCNSA-N. The full InChI is InChI=1S/C30H30N2O2/c1-20-8-11-24(12-9-20)26-6-5-7-28-27(26)16-17-32(30(28)33)25-13-10-21(2)29(15-14-25)31-18-22(3)34-23(4)19-31/h5-17,22-23H,2,18-19H2,1,3-4H3/t22-,23+.
What are the key properties of 2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-methylidenecyclohepta-1,3,6-trien-1-yl]-5-(4-methylphenyl)isoquinolin-1-one?
2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-methylidenecyclohepta-1,3,6-trien-1-yl]-5-(4-methylphenyl)isoquinolin-1-one has a molecular weight of 450.58 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-methylidenecyclohepta-1,3,6-trien-1-yl]-5-(4-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 139470702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).