6-[2-chloro-3-[3-chloro-2-[1,1-dioxo-4-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]-4-pyridinyl]phenyl]-2-methoxypyridine-3-carbaldehyde

C32H28Cl2N4O5S — CID 170983448

IUPAC6-[2-chloro-3-[3-chloro-2-[1,1-dioxo-4-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]-4-pyridinyl]phenyl]-2-methoxypyridine-3-carbaldehyde
SMILESCOc1nc(-c2cccc(-c3ccnc(-c4ccc5c(c4)S(=O)(=O)CCN(C[C@@H]4CCC(=O)N4)C5)c3Cl)c2Cl)ccc1C=O
InChIInChI=1S/C32H28Cl2N4O5S/c1-43-32-21(18-39)7-9-26(37-32)25-4-2-3-23(29(25)33)24-11-12-35-31(30(24)34)19-5-6-20-16-38(17-22-8-10-28(40)36-22)13-14-44(41,42)27(20)15-19/h2-7,9,11-12,15,18,22H,8,10,13-14,16-17H2,1H3,(H,36,40)/t22-/m0/s1
InChIKeyLWICVPFMVVYVRW-QFIPXVFZSA-N
MW651.57 g/mol
LogP5.47
Rot. Bonds7

About 6-[2-chloro-3-[3-chloro-2-[1,1-dioxo-4-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]-4-pyridinyl]phenyl]-2-methoxypyridine-3-carbaldehyde

6-[2-chloro-3-[3-chloro-2-[1,1-dioxo-4-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]-4-pyridinyl]phenyl]-2-methoxypyridine-3-carbaldehyde (PubChem CID 170983448) has the molecular formula C32H28Cl2N4O5S and a molecular weight of 651.57 g/mol. Its IUPAC name is 6-[2-chloro-3-[3-chloro-2-[1,1-dioxo-4-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]-4-pyridinyl]phenyl]-2-methoxypyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-[2-chloro-3-[3-chloro-2-[1,1-dioxo-4-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]-4-pyridinyl]phenyl]-2-methoxypyridine-3-carbaldehyde
PubChem CID170983448
Molecular FormulaC32H28Cl2N4O5S
Molecular Weight651.57 g/mol
Exact Mass650.12
IUPAC Name6-[2-chloro-3-[3-chloro-2-[1,1-dioxo-4-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]-4-pyridinyl]phenyl]-2-methoxypyridine-3-carbaldehyde
SMILESCOc1nc(-c2cccc(-c3ccnc(-c4ccc5c(c4)S(=O)(=O)CCN(C[C@@H]4CCC(=O)N4)C5)c3Cl)c2Cl)ccc1C=O
InChIInChI=1S/C32H28Cl2N4O5S/c1-43-32-21(18-39)7-9-26(37-32)25-4-2-3-23(29(25)33)24-11-12-35-31(30(24)34)19-5-6-20-16-38(17-22-8-10-28(40)36-22)13-14-44(41,42)27(20)15-19/h2-7,9,11-12,15,18,22H,8,10,13-14,16-17H2,1H3,(H,36,40)/t22-/m0/s1
InChIKeyLWICVPFMVVYVRW-QFIPXVFZSA-N
XLogP5.47
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.57
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[2-chloro-3-[3-chloro-2-[1,1-dioxo-4-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]-4-pyridinyl]phenyl]-2-methoxypyridine-3-carbaldehyde with MolForge

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Related Compounds

(5R)-5-[[[6-[2-chloro-3-[3-chloro-2-[1-methyl-4-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170697884
6-[2-chloro-3-[2-chloro-3-[8-methoxy-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde
CID 165076154
2-[6-[3-chloro-4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
CID 174187542
[6-[2-chloro-3-[3-chloro-2-(4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methanol
CID 170983495
(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 165077168
(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 166516159
[6-[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
CID 174187290
(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[4-[(2R)-2-hydroxypropyl]-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170697801
8-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid
CID 174187180
(5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-methylamino]methyl]pyrrolidin-2-one
CID 170697192
[6-[2-chloro-3-[3-chloro-2-[8-fluoro-2-[(5-oxopyrrolidin-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
CID 174187032
tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[8-chloro-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 170696106

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-3-[3-chloro-2-[1,1-dioxo-4-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]-4-pyridinyl]phenyl]-2-methoxypyridine-3-carbaldehyde?
The IUPAC name of 6-[2-chloro-3-[3-chloro-2-[1,1-dioxo-4-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]-4-pyridinyl]phenyl]-2-methoxypyridine-3-carbaldehyde (CID 170983448) is 6-[2-chloro-3-[3-chloro-2-[1,1-dioxo-4-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]-4-pyridinyl]phenyl]-2-methoxypyridine-3-carbaldehyde.
What is the SMILES notation for 6-[2-chloro-3-[3-chloro-2-[1,1-dioxo-4-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]-4-pyridinyl]phenyl]-2-methoxypyridine-3-carbaldehyde?
The canonical SMILES for 6-[2-chloro-3-[3-chloro-2-[1,1-dioxo-4-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]-4-pyridinyl]phenyl]-2-methoxypyridine-3-carbaldehyde is COc1nc(-c2cccc(-c3ccnc(-c4ccc5c(c4)S(=O)(=O)CCN(C[C@@H]4CCC(=O)N4)C5)c3Cl)c2Cl)ccc1C=O.
What is the InChIKey of 6-[2-chloro-3-[3-chloro-2-[1,1-dioxo-4-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]-4-pyridinyl]phenyl]-2-methoxypyridine-3-carbaldehyde?
The InChIKey is LWICVPFMVVYVRW-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H28Cl2N4O5S/c1-43-32-21(18-39)7-9-26(37-32)25-4-2-3-23(29(25)33)24-11-12-35-31(30(24)34)19-5-6-20-16-38(17-22-8-10-28(40)36-22)13-14-44(41,42)27(20)15-19/h2-7,9,11-12,15,18,22H,8,10,13-14,16-17H2,1H3,(H,36,40)/t22-/m0/s1.
What are the key properties of 6-[2-chloro-3-[3-chloro-2-[1,1-dioxo-4-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]-4-pyridinyl]phenyl]-2-methoxypyridine-3-carbaldehyde?
6-[2-chloro-3-[3-chloro-2-[1,1-dioxo-4-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]-4-pyridinyl]phenyl]-2-methoxypyridine-3-carbaldehyde has a molecular weight of 651.57 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-3-[3-chloro-2-[1,1-dioxo-4-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]-4-pyridinyl]phenyl]-2-methoxypyridine-3-carbaldehyde is sourced from PubChem (CID 170983448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).