tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylate

C36H37N7O5S — CID 122625639

IUPACtert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylate
SMILESCOc1ncc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)cc1-c1nc2ccc(N3CCCN(C(=O)OC(C)(C)C)CC3)cc2[nH]1
InChIInChI=1S/C36H37N7O5S/c1-36(2,3)48-35(44)42-17-8-16-41(19-20-42)25-11-12-30-31(22-25)40-32(39-30)29-21-24(23-38-34(29)47-4)27-13-15-37-33-28(27)14-18-43(33)49(45,46)26-9-6-5-7-10-26/h5-7,9-15,18,21-23H,8,16-17,19-20H2,1-4H3,(H,39,40)
InChIKeyKOFSVKVNWUKPJX-UHFFFAOYSA-N
MW679.80 g/mol
LogP6.33
Rot. Bonds6

About tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylate (PubChem CID 122625639) has the molecular formula C36H37N7O5S and a molecular weight of 679.80 g/mol. Its IUPAC name is tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylate
PubChem CID122625639
Molecular FormulaC36H37N7O5S
Molecular Weight679.80 g/mol
Exact Mass679.26
IUPAC Nametert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylate
SMILESCOc1ncc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)cc1-c1nc2ccc(N3CCCN(C(=O)OC(C)(C)C)CC3)cc2[nH]1
InChIInChI=1S/C36H37N7O5S/c1-36(2,3)48-35(44)42-17-8-16-41(19-20-42)25-11-12-30-31(22-25)40-32(39-30)29-21-24(23-38-34(29)47-4)27-13-15-37-33-28(27)14-18-43(33)49(45,46)26-9-6-5-7-10-26/h5-7,9-15,18,21-23H,8,16-17,19-20H2,1-4H3,(H,39,40)
InChIKeyKOFSVKVNWUKPJX-UHFFFAOYSA-N
XLogP6.33
TPSA135.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.80
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]piperazine-1-carboxylate
CID 122633473
4-[2-(5-bromo-2-methoxy-3-pyridinyl)-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylic acid
CID 122625712
tert-butyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]piperidine-1-carboxylate
CID 138973947
tert-butyl (2S)-2-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepane-1-carbonyl]azetidine-1-carboxylate
CID 59568356
tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103694307
tert-butyl 4-[[1-(benzenesulfonyl)-5-(2-methylpropanoylamino)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
CID 67346675
tert-butyl 4-[4-[3-(1-benzylpyrazol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
CID 118523915
3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzoic acid
CID 58896785
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
tert-butyl N-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophen-2-yl]carbamate
CID 73014121
tert-butyl 4-[10-(benzenesulfonyl)-4-[(4-hydroxypiperidin-1-yl)methyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate
CID 67343415
tert-butyl 4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478457

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylate (CID 122625639) is tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylate is COc1ncc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)cc1-c1nc2ccc(N3CCCN(C(=O)OC(C)(C)C)CC3)cc2[nH]1.
What is the InChIKey of tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylate?
The InChIKey is KOFSVKVNWUKPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N7O5S/c1-36(2,3)48-35(44)42-17-8-16-41(19-20-42)25-11-12-30-31(22-25)40-32(39-30)29-21-24(23-38-34(29)47-4)27-13-15-37-33-28(27)14-18-43(33)49(45,46)26-9-6-5-7-10-26/h5-7,9-15,18,21-23H,8,16-17,19-20H2,1-4H3,(H,39,40).
What are the key properties of tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylate has a molecular weight of 679.80 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 122625639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).