CID 149319340

C30H26IN6O2S- — CID 149319340

IUPAC—
SMILESCCCCC(=O)NC1=CC(c2cnc3n[nH]c(-c4nc5c(-c6ccc(C(C)=O)s6)cccc5[nH]4)c3c2)=C[I-]C=C1
InChIInChI=1S/C30H26IN6O2S/c1-3-4-8-26(39)33-20-11-12-31-15-18(13-20)19-14-22-28(36-37-29(22)32-16-19)30-34-23-7-5-6-21(27(23)35-30)25-10-9-24(40-25)17(2)38/h5-7,9-16H,3-4,8H2,1-2H3,(H,33,39)(H,34,35)(H,32,36,37)/q-1
InChIKeyNWIAOMCTMZJEJY-UHFFFAOYSA-N
MW661.55 g/mol
LogP3.58
Rot. Bonds8

About CID 149319340

CID 149319340 (PubChem CID 149319340) has the molecular formula C30H26IN6O2S- and a molecular weight of 661.55 g/mol.

Molecular Properties

Compound NameCID 149319340
PubChem CID149319340
Molecular FormulaC30H26IN6O2S-
Molecular Weight661.55 g/mol
Exact Mass661.09
IUPAC Name—
SMILESCCCCC(=O)NC1=CC(c2cnc3n[nH]c(-c4nc5c(-c6ccc(C(C)=O)s6)cccc5[nH]4)c3c2)=C[I-]C=C1
InChIInChI=1S/C30H26IN6O2S/c1-3-4-8-26(39)33-20-11-12-31-15-18(13-20)19-14-22-28(36-37-29(22)32-16-19)30-34-23-7-5-6-21(27(23)35-30)25-10-9-24(40-25)17(2)38/h5-7,9-16H,3-4,8H2,1-2H3,(H,33,39)(H,34,35)(H,32,36,37)/q-1
InChIKeyNWIAOMCTMZJEJY-UHFFFAOYSA-N
XLogP3.58
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.55
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide;N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide;1-[5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone
CID 159875216
N-[3-ethyl-5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]butanamide
CID 137059210
1-[5-[2-(5-pyridin-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone
CID 136945742
N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
CID 137054933
N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]pentanamide
CID 137115161
N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-(dimethylamino)acetamide
CID 136945973
N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
CID 137042126
N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
CID 137055090
1-cyclopentyl-N-[[5-[3-[4-(5-ethylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine
CID 139418250
N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]pentanamide
CID 137109163
4-[2-[5-[6-(2-oxobutyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]benzamide
CID 162025128
1-[5-[2-[5-(5-hydroxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone
CID 136943159

Frequently Asked Questions

What is the IUPAC name of CID 149319340?
The IUPAC name of CID 149319340 (CID 149319340) is not available.
What is the SMILES notation for CID 149319340?
The canonical SMILES for CID 149319340 is CCCCC(=O)NC1=CC(c2cnc3n[nH]c(-c4nc5c(-c6ccc(C(C)=O)s6)cccc5[nH]4)c3c2)=C[I-]C=C1.
What is the InChIKey of CID 149319340?
The InChIKey is NWIAOMCTMZJEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26IN6O2S/c1-3-4-8-26(39)33-20-11-12-31-15-18(13-20)19-14-22-28(36-37-29(22)32-16-19)30-34-23-7-5-6-21(27(23)35-30)25-10-9-24(40-25)17(2)38/h5-7,9-16H,3-4,8H2,1-2H3,(H,33,39)(H,34,35)(H,32,36,37)/q-1.
What are the key properties of CID 149319340?
CID 149319340 has a molecular weight of 661.55 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 149319340 is sourced from PubChem (CID 149319340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).