CID 174032510

C31H39N5O3Si — CID 174032510

IUPAC—
SMILESC=CCCCn1c(-c2nc3cc(C(=O)OC(C)C)cc(OC)c3n2C)cc2ccc(C(C)=N[Si]C(C)(C)C)nc21
InChIInChI=1S/C31H39N5O3Si/c1-10-11-12-15-36-25(17-21-13-14-23(32-28(21)36)20(4)34-40-31(5,6)7)29-33-24-16-22(30(37)39-19(2)3)18-26(38-9)27(24)35(29)8/h10,13-14,16-19H,1,11-12,15H2,2-9H3
InChIKeyVWFQRFVJVOKMNH-UHFFFAOYSA-N
MW557.77 g/mol
LogP6.78
Rot. Bonds10

About CID 174032510

CID 174032510 (PubChem CID 174032510) has the molecular formula C31H39N5O3Si and a molecular weight of 557.77 g/mol.

Molecular Properties

Compound NameCID 174032510
PubChem CID174032510
Molecular FormulaC31H39N5O3Si
Molecular Weight557.77 g/mol
Exact Mass557.28
IUPAC Name—
SMILESC=CCCCn1c(-c2nc3cc(C(=O)OC(C)C)cc(OC)c3n2C)cc2ccc(C(C)=N[Si]C(C)(C)C)nc21
InChIInChI=1S/C31H39N5O3Si/c1-10-11-12-15-36-25(17-21-13-14-23(32-28(21)36)20(4)34-40-31(5,6)7)29-33-24-16-22(30(37)39-19(2)3)18-26(38-9)27(24)35(29)8/h10,13-14,16-19H,1,11-12,15H2,2-9H3
InChIKeyVWFQRFVJVOKMNH-UHFFFAOYSA-N
XLogP6.78
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.77
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 7-methoxy-1-methyl-2-[6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate
CID 175379264
propan-2-yl 7-methoxy-2-[6-[1-(2-methoxypent-4-enoylamino)ethyl]-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylate
CID 175379379
propan-2-yl 2-[6-[(1R)-1-aminoethyl]-1-(2,2-difluorohept-6-enyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
CID 166524671
propan-2-yl 2-[6-(1-aminoethyl)-1-(2,2-difluorobut-3-enyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
CID 175379354
methyl 2-(6-ethyl-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl)-7-fluoro-1-methylbenzimidazole-5-carboxylate
CID 166815247
methyl 2-(6-bromo-1-prop-2-enylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carboxylate
CID 166524764
ethyl 2-[6-[(1R)-1-aminoethyl]-1-[[(1S,2S)-2-ethenylcyclopropyl]methyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
CID 166561197
3-[1-(6-aminohexyl)-2-(7-methoxy-5-methoxycarbonyl-1-methylbenzimidazol-2-yl)pyrrolo[2,3-b]pyridin-6-yl]pyridine-2-carboxylic acid
CID 166525010
2-[6-[(1R)-1-aminoethyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid
CID 164554411
propan-2-yl 2-[1-(cyclopropylmethyl)-6-ethyl-5-fluoroindol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
CID 164554313
methyl 2-[1-[5-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pentyl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
CID 166561125
methyl 2-[1-[5-[4-fluoro-3-(2-methylpropoxycarbonyl)-2-pyridinyl]pentyl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
CID 167290271

Frequently Asked Questions

What is the IUPAC name of CID 174032510?
The IUPAC name of CID 174032510 (CID 174032510) is not available.
What is the SMILES notation for CID 174032510?
The canonical SMILES for CID 174032510 is C=CCCCn1c(-c2nc3cc(C(=O)OC(C)C)cc(OC)c3n2C)cc2ccc(C(C)=N[Si]C(C)(C)C)nc21.
What is the InChIKey of CID 174032510?
The InChIKey is VWFQRFVJVOKMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O3Si/c1-10-11-12-15-36-25(17-21-13-14-23(32-28(21)36)20(4)34-40-31(5,6)7)29-33-24-16-22(30(37)39-19(2)3)18-26(38-9)27(24)35(29)8/h10,13-14,16-19H,1,11-12,15H2,2-9H3.
What are the key properties of CID 174032510?
CID 174032510 has a molecular weight of 557.77 g/mol, XLogP of 6.78, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174032510 is sourced from PubChem (CID 174032510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).