CID 66649446

C33H31N3NaO6 — CID 66649446

IUPAC—
SMILESCCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cncc(C(=O)O)c4)ccc2O3)cc2c1ccn2C1CC1.[Na]
InChIInChI=1S/C33H31N3O6.Na/c1-2-41-30-16-21(15-27-25(30)7-10-36(27)24-4-5-24)31(38)35-11-8-33(9-12-35)17-28(37)26-14-20(3-6-29(26)42-33)22-13-23(32(39)40)19-34-18-22;/h3,6-7,10,13-16,18-19,24H,2,4-5,8-9,11-12,17H2,1H3,(H,39,40);
InChIKeySTGSUWCBCLKULO-UHFFFAOYSA-N
MW588.62 g/mol
LogP5.39
Rot. Bonds6

About CID 66649446

CID 66649446 (PubChem CID 66649446) has the molecular formula C33H31N3NaO6 and a molecular weight of 588.62 g/mol.

Molecular Properties

Compound NameCID 66649446
PubChem CID66649446
Molecular FormulaC33H31N3NaO6
Molecular Weight588.62 g/mol
Exact Mass588.21
IUPAC Name—
SMILESCCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cncc(C(=O)O)c4)ccc2O3)cc2c1ccn2C1CC1.[Na]
InChIInChI=1S/C33H31N3O6.Na/c1-2-41-30-16-21(15-27-25(30)7-10-36(27)24-4-5-24)31(38)35-11-8-33(9-12-35)17-28(37)26-14-20(3-6-29(26)42-33)22-13-23(32(39)40)19-34-18-22;/h3,6-7,10,13-16,18-19,24H,2,4-5,8-9,11-12,17H2,1H3,(H,39,40);
InChIKeySTGSUWCBCLKULO-UHFFFAOYSA-N
XLogP5.39
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.62
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[1'-(1-cyclopropyl-4-ethoxyindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylate
CID 59761582
5-[1'-(1-cyclopropyl-4-hydroperoxyindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid
CID 163945282
CID 66649463
CID 66649463
sodium;5-[1'-(1-cyclopropyl-5-ethoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid;hydride
CID 173050662
CID 66782079
CID 66782079
5-[1'-(1-cyclopropyl-4-methoxy-3-methylindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid
CID 24964679
3-[1-cyclopropyl-6-[6-(1-methylpyrazol-4-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]indol-4-yl]benzoic acid
CID 44621308
1'-(4-ethoxy-1-methoxyindole-6-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 143724545
N-[5-[1'-(1-cyclopropyl-4-methoxyindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-1H-1,2,4-triazol-3-yl]formamide
CID 59761574
4-[4-[6-(4-carbamoylphenyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-2,6-diethoxyphenyl]benzoic acid
CID 44621153
4-[4-[6-(3-carbamoylphenyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-2,6-diethoxyphenyl]benzoic acid
CID 44621154
[1-cyclopropyl-4-ethoxy-6-[6-[(2-methylpyrazol-3-yl)amino]-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]indol-3-yl] hydrogen carbonate
CID 70893657

Frequently Asked Questions

What is the IUPAC name of CID 66649446?
The IUPAC name of CID 66649446 (CID 66649446) is not available.
What is the SMILES notation for CID 66649446?
The canonical SMILES for CID 66649446 is CCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cncc(C(=O)O)c4)ccc2O3)cc2c1ccn2C1CC1.[Na].
What is the InChIKey of CID 66649446?
The InChIKey is STGSUWCBCLKULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O6.Na/c1-2-41-30-16-21(15-27-25(30)7-10-36(27)24-4-5-24)31(38)35-11-8-33(9-12-35)17-28(37)26-14-20(3-6-29(26)42-33)22-13-23(32(39)40)19-34-18-22;/h3,6-7,10,13-16,18-19,24H,2,4-5,8-9,11-12,17H2,1H3,(H,39,40);.
What are the key properties of CID 66649446?
CID 66649446 has a molecular weight of 588.62 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66649446 is sourced from PubChem (CID 66649446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).