CID 17078974

C31H38N2O5 — CID 17078974

IUPAC—
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C12C(=O)N1c3c(cccc32)C(C)(C)CC12CCCCC2
InChIInChI=1S/C31H38N2O5/c1-6-37-26(35)23-25(32)38-21-16-28(2,3)15-20(34)22(21)31(23)19-12-10-11-18-24(19)33(27(31)36)30(17-29(18,4)5)13-8-7-9-14-30/h10-12H,6-9,13-17,32H2,1-5H3
InChIKeyFUKZNXVPCKDMRS-UHFFFAOYSA-N
MW518.65 g/mol
LogP5.06
Rot. Bonds2

About CID 17078974

CID 17078974 (PubChem CID 17078974) has the molecular formula C31H38N2O5 and a molecular weight of 518.65 g/mol.

Molecular Properties

Compound NameCID 17078974
PubChem CID17078974
Molecular FormulaC31H38N2O5
Molecular Weight518.65 g/mol
Exact Mass518.28
IUPAC Name—
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C12C(=O)N1c3c(cccc32)C(C)(C)CC12CCCCC2
InChIInChI=1S/C31H38N2O5/c1-6-37-26(35)23-25(32)38-21-16-28(2,3)15-20(34)22(21)31(23)19-12-10-11-18-24(19)33(27(31)36)30(17-29(18,4)5)13-8-7-9-14-30/h10-12H,6-9,13-17,32H2,1-5H3
InChIKeyFUKZNXVPCKDMRS-UHFFFAOYSA-N
XLogP5.06
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.65
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (4S)-2-amino-1'-[(4-fluorophenyl)methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carboxylate
CID 34313956
ethyl (4R)-2-amino-1'-[(4-fluorophenyl)methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carboxylate
CID 34313952
ethyl 2'-amino-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carboxylate
CID 66557741
ethyl (3R)-2'-amino-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carboxylate
CID 97038245
ethyl (4R)-1'-acetyl-2-amino-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
CID 41452982
Ethyl 2-amino-8'-fluoro-6'-methyl-2',5-dioxo-5,5',6,6',7,8-hexahydrodispiro[chromene-4,1'-pyrrolo[3,2,1-ij]quinoline-4',1''-cyclopentane]-3-carboxylate
CID 17078983
ethyl (4R)-2-amino-1'-(2-ethoxy-2-oxoethyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
CID 1418012
ethyl (4S)-2-amino-1'-(2-methylpropyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
CID 41281698
ethyl 2'-amino-2,4-dioxo-1-prop-2-enylspiro[6,7-dihydro-5H-indole-3,4'-chromene]-3'-carboxylate
CID 2969544
ethyl 2-amino-7,7-dimethyl-4-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3118120
ethyl (4S)-2-amino-4-(2,6-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 51688513
2-[(4R)-2-amino-3-cyano-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-1'-yl]acetic acid
CID 27308423

Frequently Asked Questions

What is the IUPAC name of CID 17078974?
The IUPAC name of CID 17078974 (CID 17078974) is not available.
What is the SMILES notation for CID 17078974?
The canonical SMILES for CID 17078974 is CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C12C(=O)N1c3c(cccc32)C(C)(C)CC12CCCCC2.
What is the InChIKey of CID 17078974?
The InChIKey is FUKZNXVPCKDMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O5/c1-6-37-26(35)23-25(32)38-21-16-28(2,3)15-20(34)22(21)31(23)19-12-10-11-18-24(19)33(27(31)36)30(17-29(18,4)5)13-8-7-9-14-30/h10-12H,6-9,13-17,32H2,1-5H3.
What are the key properties of CID 17078974?
CID 17078974 has a molecular weight of 518.65 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 17078974 is sourced from PubChem (CID 17078974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).