11-[[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-7H-benzo[c][1,5]benzothiazepine

C27H30N2OS — CID 67834890

IUPAC11-[[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-7H-benzo[c][1,5]benzothiazepine
SMILESCOc1ccc(CCN2CCCC2CN2C3=CC=CCC3=CSc3ccccc32)cc1
InChIInChI=1S/C27H30N2OS/c1-30-24-14-12-21(13-15-24)16-18-28-17-6-8-23(28)19-29-25-9-3-2-7-22(25)20-31-27-11-5-4-10-26(27)29/h2-5,9-15,20,23H,6-8,16-19H2,1H3
InChIKeyNJDDKHLHDAWJHS-UHFFFAOYSA-N
MW430.62 g/mol
LogP6.04
Rot. Bonds6

About 11-[[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-7H-benzo[c][1,5]benzothiazepine

11-[[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-7H-benzo[c][1,5]benzothiazepine (PubChem CID 67834890) has the molecular formula C27H30N2OS and a molecular weight of 430.62 g/mol. Its IUPAC name is 11-[[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-7H-benzo[c][1,5]benzothiazepine.

Molecular Properties

Compound Name11-[[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-7H-benzo[c][1,5]benzothiazepine
PubChem CID67834890
Molecular FormulaC27H30N2OS
Molecular Weight430.62 g/mol
Exact Mass430.21
IUPAC Name11-[[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-7H-benzo[c][1,5]benzothiazepine
SMILESCOc1ccc(CCN2CCCC2CN2C3=CC=CCC3=CSc3ccccc32)cc1
InChIInChI=1S/C27H30N2OS/c1-30-24-14-12-21(13-15-24)16-18-28-17-6-8-23(28)19-29-25-9-3-2-7-22(25)20-31-27-11-5-4-10-26(27)29/h2-5,9-15,20,23H,6-8,16-19H2,1H3
InChIKeyNJDDKHLHDAWJHS-UHFFFAOYSA-N
XLogP6.04
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.62
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-hydroxy-2-phenylacetic acid;11-[[(2S)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine
CID 131717092
11-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride
CID 18625574
11-[[(2R)-1-[3-(4-methoxyphenyl)propyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine
CID 59062713
3-fluoro-11-[[(2R)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride
CID 69201102
1-[[(2S)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-3,5-dimethyl-1,2,4-triazole
CID 95333562
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-2-yl]propan-2-ol
CID 114337924
11-[[1-[2-(3-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride
CID 18435496
4-[2-[(2S)-2-(6H-benzo[c][1,5]benzothiazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]benzaldehyde
CID 163836227
11-[[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine
CID 15481932
(2S)-2-(benzhydryloxymethyl)-1-[3-(4-methoxyphenyl)propyl]pyrrolidine;(2S)-2-[bis(4-chlorophenyl)methoxymethyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine;(2S)-2-[bis(4-methoxyphenyl)methoxymethyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine
CID 159429693
N-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-2-yl]methyl]ethanamine
CID 65446383
4-[2-[2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]-N-methylaniline
CID 18534759

Frequently Asked Questions

What is the IUPAC name of 11-[[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-7H-benzo[c][1,5]benzothiazepine?
The IUPAC name of 11-[[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-7H-benzo[c][1,5]benzothiazepine (CID 67834890) is 11-[[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-7H-benzo[c][1,5]benzothiazepine.
What is the SMILES notation for 11-[[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-7H-benzo[c][1,5]benzothiazepine?
The canonical SMILES for 11-[[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-7H-benzo[c][1,5]benzothiazepine is COc1ccc(CCN2CCCC2CN2C3=CC=CCC3=CSc3ccccc32)cc1.
What is the InChIKey of 11-[[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-7H-benzo[c][1,5]benzothiazepine?
The InChIKey is NJDDKHLHDAWJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2OS/c1-30-24-14-12-21(13-15-24)16-18-28-17-6-8-23(28)19-29-25-9-3-2-7-22(25)20-31-27-11-5-4-10-26(27)29/h2-5,9-15,20,23H,6-8,16-19H2,1H3.
What are the key properties of 11-[[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-7H-benzo[c][1,5]benzothiazepine?
11-[[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-7H-benzo[c][1,5]benzothiazepine has a molecular weight of 430.62 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-7H-benzo[c][1,5]benzothiazepine is sourced from PubChem (CID 67834890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).