(4R)-N-[cyclopropylidene-(4-fluoro-3-methyl-2,3-dihydro-1-benzothiophen-2-yl)methyl]-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-4-(methyliminomethyl)cyclohexen-1-amine

C34H36FN3OS — CID 143669878

IUPAC(4R)-N-[cyclopropylidene-(4-fluoro-3-methyl-2,3-dihydro-1-benzothiophen-2-yl)methyl]-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-4-(methyliminomethyl)cyclohexen-1-amine
SMILESC/N=C/[C@H]1CC=C(N(Cc2cc(-c3cccnc3)ccc2OC)C(=C2CC2)C2Sc3cccc(F)c3C2C)CC1
InChIInChI=1S/C34H36FN3OS/c1-22-32-29(35)7-4-8-31(32)40-34(22)33(24-11-12-24)38(28-14-9-23(10-15-28)19-36-2)21-27-18-25(13-16-30(27)39-3)26-6-5-17-37-20-26/h4-8,13-14,16-20,22-23,34H,9-12,15,21H2,1-3H3/b36-19+/t22?,23-,34?/m0/s1
InChIKeyMMPRYYJTJOPJOY-SYYZFSAUSA-N
MW553.75 g/mol
LogP8.41
Rot. Bonds8

About (4R)-N-[cyclopropylidene-(4-fluoro-3-methyl-2,3-dihydro-1-benzothiophen-2-yl)methyl]-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-4-(methyliminomethyl)cyclohexen-1-amine

(4R)-N-[cyclopropylidene-(4-fluoro-3-methyl-2,3-dihydro-1-benzothiophen-2-yl)methyl]-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-4-(methyliminomethyl)cyclohexen-1-amine (PubChem CID 143669878) has the molecular formula C34H36FN3OS and a molecular weight of 553.75 g/mol. Its IUPAC name is (4R)-N-[cyclopropylidene-(4-fluoro-3-methyl-2,3-dihydro-1-benzothiophen-2-yl)methyl]-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-4-(methyliminomethyl)cyclohexen-1-amine.

Molecular Properties

Compound Name(4R)-N-[cyclopropylidene-(4-fluoro-3-methyl-2,3-dihydro-1-benzothiophen-2-yl)methyl]-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-4-(methyliminomethyl)cyclohexen-1-amine
PubChem CID143669878
Molecular FormulaC34H36FN3OS
Molecular Weight553.75 g/mol
Exact Mass553.26
IUPAC Name(4R)-N-[cyclopropylidene-(4-fluoro-3-methyl-2,3-dihydro-1-benzothiophen-2-yl)methyl]-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-4-(methyliminomethyl)cyclohexen-1-amine
SMILESC/N=C/[C@H]1CC=C(N(Cc2cc(-c3cccnc3)ccc2OC)C(=C2CC2)C2Sc3cccc(F)c3C2C)CC1
InChIInChI=1S/C34H36FN3OS/c1-22-32-29(35)7-4-8-31(32)40-34(22)33(24-11-12-24)38(28-14-9-23(10-15-28)19-36-2)21-27-18-25(13-16-30(27)39-3)26-6-5-17-37-20-26/h4-8,13-14,16-20,22-23,34H,9-12,15,21H2,1-3H3/b36-19+/t22?,23-,34?/m0/s1
InChIKeyMMPRYYJTJOPJOY-SYYZFSAUSA-N
XLogP8.41
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.75
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-N-[cyclopropylidene-(4-fluoro-3-methyl-2,3-dihydro-1-benzothiophen-2-yl)methyl]-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-4-(methyliminomethyl)cyclohexen-1-amine?
The IUPAC name of (4R)-N-[cyclopropylidene-(4-fluoro-3-methyl-2,3-dihydro-1-benzothiophen-2-yl)methyl]-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-4-(methyliminomethyl)cyclohexen-1-amine (CID 143669878) is (4R)-N-[cyclopropylidene-(4-fluoro-3-methyl-2,3-dihydro-1-benzothiophen-2-yl)methyl]-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-4-(methyliminomethyl)cyclohexen-1-amine.
What is the SMILES notation for (4R)-N-[cyclopropylidene-(4-fluoro-3-methyl-2,3-dihydro-1-benzothiophen-2-yl)methyl]-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-4-(methyliminomethyl)cyclohexen-1-amine?
The canonical SMILES for (4R)-N-[cyclopropylidene-(4-fluoro-3-methyl-2,3-dihydro-1-benzothiophen-2-yl)methyl]-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-4-(methyliminomethyl)cyclohexen-1-amine is C/N=C/[C@H]1CC=C(N(Cc2cc(-c3cccnc3)ccc2OC)C(=C2CC2)C2Sc3cccc(F)c3C2C)CC1.
What is the InChIKey of (4R)-N-[cyclopropylidene-(4-fluoro-3-methyl-2,3-dihydro-1-benzothiophen-2-yl)methyl]-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-4-(methyliminomethyl)cyclohexen-1-amine?
The InChIKey is MMPRYYJTJOPJOY-SYYZFSAUSA-N. The full InChI is InChI=1S/C34H36FN3OS/c1-22-32-29(35)7-4-8-31(32)40-34(22)33(24-11-12-24)38(28-14-9-23(10-15-28)19-36-2)21-27-18-25(13-16-30(27)39-3)26-6-5-17-37-20-26/h4-8,13-14,16-20,22-23,34H,9-12,15,21H2,1-3H3/b36-19+/t22?,23-,34?/m0/s1.
What are the key properties of (4R)-N-[cyclopropylidene-(4-fluoro-3-methyl-2,3-dihydro-1-benzothiophen-2-yl)methyl]-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-4-(methyliminomethyl)cyclohexen-1-amine?
(4R)-N-[cyclopropylidene-(4-fluoro-3-methyl-2,3-dihydro-1-benzothiophen-2-yl)methyl]-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-4-(methyliminomethyl)cyclohexen-1-amine has a molecular weight of 553.75 g/mol, XLogP of 8.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[cyclopropylidene-(4-fluoro-3-methyl-2,3-dihydro-1-benzothiophen-2-yl)methyl]-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-4-(methyliminomethyl)cyclohexen-1-amine is sourced from PubChem (CID 143669878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).