10-[[4-[4-[[4-(1-methylpyrrolidin-2-yl)phenoxy]methyl]phenyl]phenyl]methyl]phenothiazine

C37H34N2OS — CID 102383908

IUPAC10-[[4-[4-[[4-(1-methylpyrrolidin-2-yl)phenoxy]methyl]phenyl]phenyl]methyl]phenothiazine
SMILESCN1CCCC1c1ccc(OCc2ccc(-c3ccc(CN4c5ccccc5Sc5ccccc54)cc3)cc2)cc1
InChIInChI=1S/C37H34N2OS/c1-38-24-6-9-33(38)31-20-22-32(23-21-31)40-26-28-14-18-30(19-15-28)29-16-12-27(13-17-29)25-39-34-7-2-4-10-36(34)41-37-11-5-3-8-35(37)39/h2-5,7-8,10-23,33H,6,9,24-26H2,1H3
InChIKeyIZTLSXXFLSZAMO-UHFFFAOYSA-N
MW554.76 g/mol
LogP9.50
Rot. Bonds7

About 10-[[4-[4-[[4-(1-methylpyrrolidin-2-yl)phenoxy]methyl]phenyl]phenyl]methyl]phenothiazine

10-[[4-[4-[[4-(1-methylpyrrolidin-2-yl)phenoxy]methyl]phenyl]phenyl]methyl]phenothiazine (PubChem CID 102383908) has the molecular formula C37H34N2OS and a molecular weight of 554.76 g/mol. Its IUPAC name is 10-[[4-[4-[[4-(1-methylpyrrolidin-2-yl)phenoxy]methyl]phenyl]phenyl]methyl]phenothiazine.

Molecular Properties

Compound Name10-[[4-[4-[[4-(1-methylpyrrolidin-2-yl)phenoxy]methyl]phenyl]phenyl]methyl]phenothiazine
PubChem CID102383908
Molecular FormulaC37H34N2OS
Molecular Weight554.76 g/mol
Exact Mass554.24
IUPAC Name10-[[4-[4-[[4-(1-methylpyrrolidin-2-yl)phenoxy]methyl]phenyl]phenyl]methyl]phenothiazine
SMILESCN1CCCC1c1ccc(OCc2ccc(-c3ccc(CN4c5ccccc5Sc5ccccc54)cc3)cc2)cc1
InChIInChI=1S/C37H34N2OS/c1-38-24-6-9-33(38)31-20-22-32(23-21-31)40-26-28-14-18-30(19-15-28)29-16-12-27(13-17-29)25-39-34-7-2-4-10-36(34)41-37-11-5-3-8-35(37)39/h2-5,7-8,10-23,33H,6,9,24-26H2,1H3
InChIKeyIZTLSXXFLSZAMO-UHFFFAOYSA-N
XLogP9.50
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.76
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

10-[4-[4-(1-methylpyrrolidin-2-yl)phenoxy]butyl]phenothiazine
CID 102217119
2-(4-butoxyphenyl)-1-methylpyrrolidine;methane
CID 159295840
(2S)-2-(4-methoxyphenyl)-1-methylpyrrolidine
CID 92850085
2-[4-(4-methoxyphenoxy)phenyl]-1-methylpyrrolidine
CID 54238454
2-methoxy-10-[2-[(2S)-1-methylpiperidin-2-yl]ethyl]phenothiazine
CID 53298655
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 112766807
1-methyl-2-[(4-phenylmethoxyphenoxy)methyl]piperidine;hydrochloride
CID 70065805
2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
CID 20895862
1-(2-methylphenyl)-4-[(4-phenylmethoxyphenyl)methyl]piperazine
CID 1376375
(2R)-1-methyl-2-(4-propan-2-ylphenyl)pyrrolidine
CID 134254909
6-methoxy-2-[[2-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]methyl]-1H-benzimidazole
CID 71294766
1,4-bis[(4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 6480590

Frequently Asked Questions

What is the IUPAC name of 10-[[4-[4-[[4-(1-methylpyrrolidin-2-yl)phenoxy]methyl]phenyl]phenyl]methyl]phenothiazine?
The IUPAC name of 10-[[4-[4-[[4-(1-methylpyrrolidin-2-yl)phenoxy]methyl]phenyl]phenyl]methyl]phenothiazine (CID 102383908) is 10-[[4-[4-[[4-(1-methylpyrrolidin-2-yl)phenoxy]methyl]phenyl]phenyl]methyl]phenothiazine.
What is the SMILES notation for 10-[[4-[4-[[4-(1-methylpyrrolidin-2-yl)phenoxy]methyl]phenyl]phenyl]methyl]phenothiazine?
The canonical SMILES for 10-[[4-[4-[[4-(1-methylpyrrolidin-2-yl)phenoxy]methyl]phenyl]phenyl]methyl]phenothiazine is CN1CCCC1c1ccc(OCc2ccc(-c3ccc(CN4c5ccccc5Sc5ccccc54)cc3)cc2)cc1.
What is the InChIKey of 10-[[4-[4-[[4-(1-methylpyrrolidin-2-yl)phenoxy]methyl]phenyl]phenyl]methyl]phenothiazine?
The InChIKey is IZTLSXXFLSZAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N2OS/c1-38-24-6-9-33(38)31-20-22-32(23-21-31)40-26-28-14-18-30(19-15-28)29-16-12-27(13-17-29)25-39-34-7-2-4-10-36(34)41-37-11-5-3-8-35(37)39/h2-5,7-8,10-23,33H,6,9,24-26H2,1H3.
What are the key properties of 10-[[4-[4-[[4-(1-methylpyrrolidin-2-yl)phenoxy]methyl]phenyl]phenyl]methyl]phenothiazine?
10-[[4-[4-[[4-(1-methylpyrrolidin-2-yl)phenoxy]methyl]phenyl]phenyl]methyl]phenothiazine has a molecular weight of 554.76 g/mol, XLogP of 9.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[4-[4-[[4-(1-methylpyrrolidin-2-yl)phenoxy]methyl]phenyl]phenyl]methyl]phenothiazine is sourced from PubChem (CID 102383908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).