CID 177343972

C43H46BN7O4 — CID 177343972

IUPAC—
SMILES[B]Cc1cc2c(cc1C(=C/N)/C=N/C1CCN(c3ccc4c(c3)CCN(C3CCC(=O)NC3=O)C4=O)CC1)CCCN2c1cccc2c1cc(C)c(=O)n2C
InChIInChI=1S/C43H46BN7O4/c1-26-19-35-36(48(2)42(26)54)6-3-7-37(35)50-15-4-5-28-21-34(29(23-44)22-39(28)50)30(24-45)25-46-31-13-16-49(17-14-31)32-8-9-33-27(20-32)12-18-51(43(33)55)38-10-11-40(52)47-41(38)53/h3,6-9,19-22,24-25,31,38H,4-5,10-18,23,45H2,1-2H3,(H,47,52,53)/b30-24+,46-25+
InChIKeyGPIZXYUMKFWJEI-KLMCLUMZSA-N
MW735.70 g/mol
LogP4.44
Rot. Bonds7

About CID 177343972

CID 177343972 (PubChem CID 177343972) has the molecular formula C43H46BN7O4 and a molecular weight of 735.70 g/mol.

Molecular Properties

Compound NameCID 177343972
PubChem CID177343972
Molecular FormulaC43H46BN7O4
Molecular Weight735.70 g/mol
Exact Mass735.37
IUPAC Name—
SMILES[B]Cc1cc2c(cc1C(=C/N)/C=N/C1CCN(c3ccc4c(c3)CCN(C3CCC(=O)NC3=O)C4=O)CC1)CCCN2c1cccc2c1cc(C)c(=O)n2C
InChIInChI=1S/C43H46BN7O4/c1-26-19-35-36(48(2)42(26)54)6-3-7-37(35)50-15-4-5-28-21-34(29(23-44)22-39(28)50)30(24-45)25-46-31-13-16-49(17-14-31)32-8-9-33-27(20-32)12-18-51(43(33)55)38-10-11-40(52)47-41(38)53/h3,6-9,19-22,24-25,31,38H,4-5,10-18,23,45H2,1-2H3,(H,47,52,53)/b30-24+,46-25+
InChIKeyGPIZXYUMKFWJEI-KLMCLUMZSA-N
XLogP4.44
TPSA133.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500735.70
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[4-[4-[7-(difluoromethyl)-1-(1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 177343947
3-[6-[4-[2-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-2-oxoethyl]-4-hydroxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177343965
3-[6-(4-hydroxypiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162742094
3-(3-oxo-6-pyrrolidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 166947626
5-[4-[4-[7-chloro-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 177344108
3-[6-(4-aminopiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134579838
3-[6-[4-[[2,6-dimethoxy-4-(1,2,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 164844220
(3S)-3-[6-(4-tert-butylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841784
3-(6-hydroxy-1-oxo-3,4-dihydroisoquinolin-2-yl)piperidine-2,6-dione
CID 146173302
4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazine-1-carbaldehyde
CID 178160768
3-[6-(3-tert-butyl-4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162504374
5-[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 170450352

Frequently Asked Questions

What is the IUPAC name of CID 177343972?
The IUPAC name of CID 177343972 (CID 177343972) is not available.
What is the SMILES notation for CID 177343972?
The canonical SMILES for CID 177343972 is [B]Cc1cc2c(cc1C(=C/N)/C=N/C1CCN(c3ccc4c(c3)CCN(C3CCC(=O)NC3=O)C4=O)CC1)CCCN2c1cccc2c1cc(C)c(=O)n2C.
What is the InChIKey of CID 177343972?
The InChIKey is GPIZXYUMKFWJEI-KLMCLUMZSA-N. The full InChI is InChI=1S/C43H46BN7O4/c1-26-19-35-36(48(2)42(26)54)6-3-7-37(35)50-15-4-5-28-21-34(29(23-44)22-39(28)50)30(24-45)25-46-31-13-16-49(17-14-31)32-8-9-33-27(20-32)12-18-51(43(33)55)38-10-11-40(52)47-41(38)53/h3,6-9,19-22,24-25,31,38H,4-5,10-18,23,45H2,1-2H3,(H,47,52,53)/b30-24+,46-25+.
What are the key properties of CID 177343972?
CID 177343972 has a molecular weight of 735.70 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177343972 is sourced from PubChem (CID 177343972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).