CID 139085462

C38H32N4O3 — CID 139085462

IUPAC—
SMILESCCOC(=O)[C@@H]1[C@H]2CCCN2[C@@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@]12c1ccccc1-c1nc3ccccc3nc12
InChIInChI=1S/C38H32N4O3/c1-2-45-35(43)32-31-21-12-22-42(31)38(27-17-8-11-20-30(27)41(36(38)44)23-24-13-4-3-5-14-24)37(32)26-16-7-6-15-25(26)33-34(37)40-29-19-10-9-18-28(29)39-33/h3-11,13-20,31-32H,2,12,21-23H2,1H3/t31-,32+,37-,38+/m1/s1
InChIKeyPFJRJENRQVSOTO-WAUCDEKUSA-N
MW592.70 g/mol
LogP6.00
Rot. Bonds4

About CID 139085462

CID 139085462 (PubChem CID 139085462) has the molecular formula C38H32N4O3 and a molecular weight of 592.70 g/mol.

Molecular Properties

Compound NameCID 139085462
PubChem CID139085462
Molecular FormulaC38H32N4O3
Molecular Weight592.70 g/mol
Exact Mass592.25
IUPAC Name—
SMILESCCOC(=O)[C@@H]1[C@H]2CCCN2[C@@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@]12c1ccccc1-c1nc3ccccc3nc12
InChIInChI=1S/C38H32N4O3/c1-2-45-35(43)32-31-21-12-22-42(31)38(27-17-8-11-20-30(27)41(36(38)44)23-24-13-4-3-5-14-24)37(32)26-16-7-6-15-25(26)33-34(37)40-29-19-10-9-18-28(29)39-33/h3-11,13-20,31-32H,2,12,21-23H2,1H3/t31-,32+,37-,38+/m1/s1
InChIKeyPFJRJENRQVSOTO-WAUCDEKUSA-N
XLogP6.00
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.70
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 1''-benzyl-1'-methyl-2''-oxodispiro[indeno[1,2-b]quinoxaline-11,3'-pyrrolidine-2',3''-indoline]-4'-carboxylate
CID 139085446
ethyl (1R,2S,3S)-3-benzoylspiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-carboxylate
CID 162403703
ethyl (1R,2S,3R)-3-benzoylspiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-carboxylate
CID 162403698
CID 162408532
CID 162408532
(4-methylphenyl)-[(1S,2R,3S,8S)-1-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,11'-indeno[1,2-b]quinoxaline]-2-yl]methanone
CID 139084211
ethyl (2R,3R,8R)-2'-oxo-1'-prop-2-enylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-indole]-2-carboxylate
CID 94785525
methyl (1R,2R,3R,8S)-1'-benzyl-5'-chloro-3-(2-methoxy-2-oxoethyl)-1-(4-methylbenzoyl)-2'-oxospiro[5,6,7,8-tetrahydro-1H-pyrrolizine-2,3'-indole]-3-carboxylate
CID 122376244
ethyl 3-(1-benzyl-3-methyl-2-oxoindol-3-yl)propanoate
CID 122370886
CID 101427809
CID 101427809
(1-benzyl-3-cyano-2-oxoindol-3-yl) ethyl carbonate
CID 102343309
ethyl 4-benzyl-3-oxo-1,4-benzoxazine-2-carboxylate
CID 10662803
methyl 1'-benzyl-3-cyano-2'-oxospiro[cyclopent-3-ene-2,3'-indole]-1-carboxylate
CID 46198045

Frequently Asked Questions

What is the IUPAC name of CID 139085462?
The IUPAC name of CID 139085462 (CID 139085462) is not available.
What is the SMILES notation for CID 139085462?
The canonical SMILES for CID 139085462 is CCOC(=O)[C@@H]1[C@H]2CCCN2[C@@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@]12c1ccccc1-c1nc3ccccc3nc12.
What is the InChIKey of CID 139085462?
The InChIKey is PFJRJENRQVSOTO-WAUCDEKUSA-N. The full InChI is InChI=1S/C38H32N4O3/c1-2-45-35(43)32-31-21-12-22-42(31)38(27-17-8-11-20-30(27)41(36(38)44)23-24-13-4-3-5-14-24)37(32)26-16-7-6-15-25(26)33-34(37)40-29-19-10-9-18-28(29)39-33/h3-11,13-20,31-32H,2,12,21-23H2,1H3/t31-,32+,37-,38+/m1/s1.
What are the key properties of CID 139085462?
CID 139085462 has a molecular weight of 592.70 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139085462 is sourced from PubChem (CID 139085462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).