CID 102052371

C56H50N4O6 — CID 102052371

IUPAC—
SMILESC#CCN1C(=O)[C@]2(c3ccccc31)N(C)C[C@H](c1ccc([C@@H]3CN(C)[C@]4(C(=O)N(CC#C)c5ccccc54)[C@]34CCc3cc(OC)ccc3C4=O)cc1)[C@]21CCc2cc(OC)ccc2C1=O
InChIInChI=1S/C56H50N4O6/c1-7-29-59-47-15-11-9-13-43(47)55(51(59)63)53(27-25-37-31-39(65-5)21-23-41(37)49(53)61)45(33-57(55)3)35-17-19-36(20-18-35)46-34-58(4)56(44-14-10-12-16-48(44)60(30-8-2)52(56)64)54(46)28-26-38-32-40(66-6)22-24-42(38)50(54)62/h1-2,9-24,31-32,45-46H,25-30,33-34H2,3-6H3/t45-,46+,53+,54-,55+,56-
InChIKeyGUPRERFVODLVFH-BBVKXISESA-N
MW875.04 g/mol
LogP7.14
Rot. Bonds6

About CID 102052371

CID 102052371 (PubChem CID 102052371) has the molecular formula C56H50N4O6 and a molecular weight of 875.04 g/mol.

Molecular Properties

Compound NameCID 102052371
PubChem CID102052371
Molecular FormulaC56H50N4O6
Molecular Weight875.04 g/mol
Exact Mass874.37
IUPAC Name—
SMILESC#CCN1C(=O)[C@]2(c3ccccc31)N(C)C[C@H](c1ccc([C@@H]3CN(C)[C@]4(C(=O)N(CC#C)c5ccccc54)[C@]34CCc3cc(OC)ccc3C4=O)cc1)[C@]21CCc2cc(OC)ccc2C1=O
InChIInChI=1S/C56H50N4O6/c1-7-29-59-47-15-11-9-13-43(47)55(51(59)63)53(27-25-37-31-39(65-5)21-23-41(37)49(53)61)45(33-57(55)3)35-17-19-36(20-18-35)46-34-58(4)56(44-14-10-12-16-48(44)60(30-8-2)52(56)64)54(46)28-26-38-32-40(66-6)22-24-42(38)50(54)62/h1-2,9-24,31-32,45-46H,25-30,33-34H2,3-6H3/t45-,46+,53+,54-,55+,56-
InChIKeyGUPRERFVODLVFH-BBVKXISESA-N
XLogP7.14
TPSA99.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.04
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 102149857
CID 102149857
(2S,4R,5S)-2,5-bis(3-methoxyphenyl)-1'-prop-2-ynylspiro[1,3-dioxolane-4,3'-indole]-2'-one
CID 132567761
6-methoxy-1'-methylspiro[3,4-dihydronaphthalene-2,2'-piperidine]-1-one
CID 143943923
2,2-bis(hydroxymethyl)-6-methoxy-3,4-dihydronaphthalen-1-one
CID 102026561
(3R,4'R)-5-methoxy-3'-methylidene-4'-phenyl-1-prop-2-ynylspiro[indole-3,5'-oxolane]-2,2'-dione
CID 102143089
6-methoxy-2-methyl-2-[(4-phenylpiperidin-1-yl)methyl]-3,4-dihydronaphthalen-1-one
CID 15462159
(3R)-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one
CID 796057
6-methoxy-2-[(4-methoxyphenyl)methyl]-2-(2-phenylethynyl)-3,4-dihydronaphthalen-1-one
CID 102033872
(3S,3'S)-1-prop-2-ynyl-3'-(3,4,5-trimethoxyphenyl)spiro[indole-3,2'-oxirane]-2-one
CID 135000928
(2S)-1'-[2-(2-fluorophenyl)ethyl]-6-methoxyspiro[3,4-dihydronaphthalene-2,2'-piperidine]-1-one
CID 70916524
(3S)-3-hydroxy-3-[(2R)-6-methoxy-3-oxo-1,2-dihydroinden-2-yl]-1-methylindol-2-one
CID 695696
6-methoxy-1'-[2-(2-methylphenyl)ethyl]spiro[3,4-dihydronaphthalene-2,2'-azepane]-1-one
CID 143943898

Frequently Asked Questions

What is the IUPAC name of CID 102052371?
The IUPAC name of CID 102052371 (CID 102052371) is not available.
What is the SMILES notation for CID 102052371?
The canonical SMILES for CID 102052371 is C#CCN1C(=O)[C@]2(c3ccccc31)N(C)C[C@H](c1ccc([C@@H]3CN(C)[C@]4(C(=O)N(CC#C)c5ccccc54)[C@]34CCc3cc(OC)ccc3C4=O)cc1)[C@]21CCc2cc(OC)ccc2C1=O.
What is the InChIKey of CID 102052371?
The InChIKey is GUPRERFVODLVFH-BBVKXISESA-N. The full InChI is InChI=1S/C56H50N4O6/c1-7-29-59-47-15-11-9-13-43(47)55(51(59)63)53(27-25-37-31-39(65-5)21-23-41(37)49(53)61)45(33-57(55)3)35-17-19-36(20-18-35)46-34-58(4)56(44-14-10-12-16-48(44)60(30-8-2)52(56)64)54(46)28-26-38-32-40(66-6)22-24-42(38)50(54)62/h1-2,9-24,31-32,45-46H,25-30,33-34H2,3-6H3/t45-,46+,53+,54-,55+,56-.
What are the key properties of CID 102052371?
CID 102052371 has a molecular weight of 875.04 g/mol, XLogP of 7.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102052371 is sourced from PubChem (CID 102052371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).