4-[2-[(2S)-2-(6H-benzo[c][1,5]benzothiazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]benzaldehyde

C27H28N2OS — CID 163836227

IUPAC4-[2-[(2S)-2-(6H-benzo[c][1,5]benzothiazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]benzaldehyde
SMILESO=Cc1ccc(CCN2CCC[C@H]2CN2c3ccccc3CSc3ccccc32)cc1
InChIInChI=1S/C27H28N2OS/c30-19-22-13-11-21(12-14-22)15-17-28-16-5-7-24(28)18-29-25-8-2-1-6-23(25)20-31-27-10-4-3-9-26(27)29/h1-4,6,8-14,19,24H,5,7,15-18,20H2/t24-/m0/s1
InChIKeyOHYVCIDRVVSRAY-DEOSSOPVSA-N
MW428.60 g/mol
LogP5.95
Rot. Bonds6

About 4-[2-[(2S)-2-(6H-benzo[c][1,5]benzothiazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]benzaldehyde

4-[2-[(2S)-2-(6H-benzo[c][1,5]benzothiazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]benzaldehyde (PubChem CID 163836227) has the molecular formula C27H28N2OS and a molecular weight of 428.60 g/mol. Its IUPAC name is 4-[2-[(2S)-2-(6H-benzo[c][1,5]benzothiazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]benzaldehyde.

Molecular Properties

Compound Name4-[2-[(2S)-2-(6H-benzo[c][1,5]benzothiazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]benzaldehyde
PubChem CID163836227
Molecular FormulaC27H28N2OS
Molecular Weight428.60 g/mol
Exact Mass428.19
IUPAC Name4-[2-[(2S)-2-(6H-benzo[c][1,5]benzothiazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]benzaldehyde
SMILESO=Cc1ccc(CCN2CCC[C@H]2CN2c3ccccc3CSc3ccccc32)cc1
InChIInChI=1S/C27H28N2OS/c30-19-22-13-11-21(12-14-22)15-17-28-16-5-7-24(28)18-29-25-8-2-1-6-23(25)20-31-27-10-4-3-9-26(27)29/h1-4,6,8-14,19,24H,5,7,15-18,20H2/t24-/m0/s1
InChIKeyOHYVCIDRVVSRAY-DEOSSOPVSA-N
XLogP5.95
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.60
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
4-[2-[2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]-N-methylaniline
CID 18534759
9-chloro-11-[[1-[2-(4-chlorophenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine
CID 69220881
11-(pyrrolidin-2-ylmethyl)-6H-benzo[c][1,5]benzothiazepine
CID 19981909
11-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride
CID 18625574
3-fluoro-11-[[1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine
CID 69199414
11-[[(2S)-pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine;hydrochloride
CID 67834687
11-[[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine
CID 15481932
3-[2-[2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]aniline
CID 18534761
11-[[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-7H-benzo[c][1,5]benzothiazepine
CID 67834890
8-fluoro-11-[[1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;dihydrochloride
CID 69199666
3-fluoro-11-[[(2R)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride
CID 69201102

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S)-2-(6H-benzo[c][1,5]benzothiazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]benzaldehyde?
The IUPAC name of 4-[2-[(2S)-2-(6H-benzo[c][1,5]benzothiazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]benzaldehyde (CID 163836227) is 4-[2-[(2S)-2-(6H-benzo[c][1,5]benzothiazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]benzaldehyde.
What is the SMILES notation for 4-[2-[(2S)-2-(6H-benzo[c][1,5]benzothiazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]benzaldehyde?
The canonical SMILES for 4-[2-[(2S)-2-(6H-benzo[c][1,5]benzothiazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]benzaldehyde is O=Cc1ccc(CCN2CCC[C@H]2CN2c3ccccc3CSc3ccccc32)cc1.
What is the InChIKey of 4-[2-[(2S)-2-(6H-benzo[c][1,5]benzothiazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]benzaldehyde?
The InChIKey is OHYVCIDRVVSRAY-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H28N2OS/c30-19-22-13-11-21(12-14-22)15-17-28-16-5-7-24(28)18-29-25-8-2-1-6-23(25)20-31-27-10-4-3-9-26(27)29/h1-4,6,8-14,19,24H,5,7,15-18,20H2/t24-/m0/s1.
What are the key properties of 4-[2-[(2S)-2-(6H-benzo[c][1,5]benzothiazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]benzaldehyde?
4-[2-[(2S)-2-(6H-benzo[c][1,5]benzothiazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]benzaldehyde has a molecular weight of 428.60 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S)-2-(6H-benzo[c][1,5]benzothiazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]benzaldehyde is sourced from PubChem (CID 163836227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).