CID 50991152

C42H46N5O3 — CID 50991152

IUPAC—
SMILESCCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)OC2CC(C)(C)N([O])C(C)(C)C2)cc1
InChIInChI=1S/C42H46N5O3/c1-8-13-37-44-38-27(2)22-30(39-43-34-16-11-12-17-35(34)45(39)7)23-36(38)46(37)26-28-18-20-29(21-19-28)32-14-9-10-15-33(32)40(48)50-31-24-41(3,4)47(49)42(5,6)25-31/h9-12,14-23,31H,8,13,24-26H2,1-7H3
InChIKeyHOTKVXDHURVWJE-UHFFFAOYSA-N
MW668.86 g/mol
LogP9.09
Rot. Bonds8

About CID 50991152

CID 50991152 (PubChem CID 50991152) has the molecular formula C42H46N5O3 and a molecular weight of 668.86 g/mol.

Molecular Properties

Compound NameCID 50991152
PubChem CID50991152
Molecular FormulaC42H46N5O3
Molecular Weight668.86 g/mol
Exact Mass668.36
IUPAC Name—
SMILESCCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)OC2CC(C)(C)N([O])C(C)(C)C2)cc1
InChIInChI=1S/C42H46N5O3/c1-8-13-37-44-38-27(2)22-30(39-43-34-16-11-12-17-35(34)45(39)7)23-36(38)46(37)26-28-18-20-29(21-19-28)32-14-9-10-15-33(32)40(48)50-31-24-41(3,4)47(49)42(5,6)25-31/h9-12,14-23,31H,8,13,24-26H2,1-7H3
InChIKeyHOTKVXDHURVWJE-UHFFFAOYSA-N
XLogP9.09
TPSA85.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.86
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]ethanone
CID 59256856
2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;hydrobromide
CID 11956639
CID 174855480
CID 174855480
2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;oxalic acid
CID 68847152
(3R,4R,5R,6R)-3,4,5-trihydroxy-6-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoyl]oxyoxane-2-carboxylic acid
CID 46782985
tert-butyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;molecular iodine
CID 169427877
(Z)-but-2-enedioic acid;bis(2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid)
CID 24824101
1-[(1S,3R)-3-methoxycyclopentanecarbonyl]oxyethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 89060476
(Z)-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium
CID 25113742
2-(2-nitrooxyethylsulfanyl)ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 11377325
1-[[(3R,3aR,6S,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 58209421
1-[[(3R,3aS,6R,6aS)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 58209413

Frequently Asked Questions

What is the IUPAC name of CID 50991152?
The IUPAC name of CID 50991152 (CID 50991152) is not available.
What is the SMILES notation for CID 50991152?
The canonical SMILES for CID 50991152 is CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)OC2CC(C)(C)N([O])C(C)(C)C2)cc1.
What is the InChIKey of CID 50991152?
The InChIKey is HOTKVXDHURVWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N5O3/c1-8-13-37-44-38-27(2)22-30(39-43-34-16-11-12-17-35(34)45(39)7)23-36(38)46(37)26-28-18-20-29(21-19-28)32-14-9-10-15-33(32)40(48)50-31-24-41(3,4)47(49)42(5,6)25-31/h9-12,14-23,31H,8,13,24-26H2,1-7H3.
What are the key properties of CID 50991152?
CID 50991152 has a molecular weight of 668.86 g/mol, XLogP of 9.09, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 50991152 is sourced from PubChem (CID 50991152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).