CID 66782062

C33H27N7NaO4 — CID 66782062

IUPAC—
SMILESNC(=O)c1cncc(-c2ccc3c(c2)C(=O)CC2(CCN(C(=O)c4cc(-c5ccccc5)cc(-c5nn[nH]n5)c4)CC2)O3)c1.[Na]
InChIInChI=1S/C33H27N7O4.Na/c34-30(42)26-15-25(18-35-19-26)21-6-7-29-27(16-21)28(41)17-33(44-29)8-10-40(11-9-33)32(43)24-13-22(20-4-2-1-3-5-20)12-23(14-24)31-36-38-39-37-31;/h1-7,12-16,18-19H,8-11,17H2,(H2,34,42)(H,36,37,38,39);
InChIKeyNLJAHTCVKHFNEN-UHFFFAOYSA-N
MW608.61 g/mol
LogP3.95
Rot. Bonds5

About CID 66782062

CID 66782062 (PubChem CID 66782062) has the molecular formula C33H27N7NaO4 and a molecular weight of 608.61 g/mol.

Molecular Properties

Compound NameCID 66782062
PubChem CID66782062
Molecular FormulaC33H27N7NaO4
Molecular Weight608.61 g/mol
Exact Mass608.20
IUPAC Name—
SMILESNC(=O)c1cncc(-c2ccc3c(c2)C(=O)CC2(CCN(C(=O)c4cc(-c5ccccc5)cc(-c5nn[nH]n5)c4)CC2)O3)c1.[Na]
InChIInChI=1S/C33H27N7O4.Na/c34-30(42)26-15-25(18-35-19-26)21-6-7-29-27(16-21)28(41)17-33(44-29)8-10-40(11-9-33)32(43)24-13-22(20-4-2-1-3-5-20)12-23(14-24)31-36-38-39-37-31;/h1-7,12-16,18-19H,8-11,17H2,(H2,34,42)(H,36,37,38,39);
InChIKeyNLJAHTCVKHFNEN-UHFFFAOYSA-N
XLogP3.95
TPSA157.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.61
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1'-(1-methyl-3-phenylindole-6-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 25001895
CID 66782079
CID 66782079
1'-(4-ethoxy-1-methoxyindole-6-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 143724545
4-[4-[6-(3-carbamoylphenyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-2,6-diethoxyphenyl]benzoic acid
CID 44621154
5-[1'-(1-cyclopropyl-4-hydroperoxyindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid
CID 163945282
CID 66649446
CID 66649446
4-[4-[6-(4-carbamoylphenyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-2,6-diethoxyphenyl]benzoic acid
CID 44621153
CID 66782610
CID 66782610
CID 66649463
CID 66649463
3-[4-[6-(5-carbamoyl-2-pyridinyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-2,6-diethoxyphenyl]benzoate
CID 58208681
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
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

Frequently Asked Questions

What is the IUPAC name of CID 66782062?
The IUPAC name of CID 66782062 (CID 66782062) is not available.
What is the SMILES notation for CID 66782062?
The canonical SMILES for CID 66782062 is NC(=O)c1cncc(-c2ccc3c(c2)C(=O)CC2(CCN(C(=O)c4cc(-c5ccccc5)cc(-c5nn[nH]n5)c4)CC2)O3)c1.[Na].
What is the InChIKey of CID 66782062?
The InChIKey is NLJAHTCVKHFNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N7O4.Na/c34-30(42)26-15-25(18-35-19-26)21-6-7-29-27(16-21)28(41)17-33(44-29)8-10-40(11-9-33)32(43)24-13-22(20-4-2-1-3-5-20)12-23(14-24)31-36-38-39-37-31;/h1-7,12-16,18-19H,8-11,17H2,(H2,34,42)(H,36,37,38,39);.
What are the key properties of CID 66782062?
CID 66782062 has a molecular weight of 608.61 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66782062 is sourced from PubChem (CID 66782062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).