CID 171346236

C33H33N3O2 — CID 171346236

IUPAC—
SMILESCc1ccccc1/C=C1\CNC[C@@]2(C1=O)[C@@H](c1ccccc1C)C1CCCN1[C@]21C(=O)Nc2ccccc21
InChIInChI=1S/C33H33N3O2/c1-21-10-3-5-12-23(21)18-24-19-34-20-32(30(24)37)29(25-13-6-4-11-22(25)2)28-16-9-17-36(28)33(32)26-14-7-8-15-27(26)35-31(33)38/h3-8,10-15,18,28-29,34H,9,16-17,19-20H2,1-2H3,(H,35,38)/b24-18+/t28?,29-,32-,33+/m0/s1
InChIKeyDOVZOEGPVNSSAY-IIVSTIOGSA-N
MW503.65 g/mol
LogP4.95
Rot. Bonds2

About CID 171346236

CID 171346236 (PubChem CID 171346236) has the molecular formula C33H33N3O2 and a molecular weight of 503.65 g/mol.

Molecular Properties

Compound NameCID 171346236
PubChem CID171346236
Molecular FormulaC33H33N3O2
Molecular Weight503.65 g/mol
Exact Mass503.26
IUPAC Name—
SMILESCc1ccccc1/C=C1\CNC[C@@]2(C1=O)[C@@H](c1ccccc1C)C1CCCN1[C@]21C(=O)Nc2ccccc21
InChIInChI=1S/C33H33N3O2/c1-21-10-3-5-12-23(21)18-24-19-34-20-32(30(24)37)29(25-13-6-4-11-22(25)2)28-16-9-17-36(28)33(32)26-14-7-8-15-27(26)35-31(33)38/h3-8,10-15,18,28-29,34H,9,16-17,19-20H2,1-2H3,(H,35,38)/b24-18+/t28?,29-,32-,33+/m0/s1
InChIKeyDOVZOEGPVNSSAY-IIVSTIOGSA-N
XLogP4.95
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 25108226
CID 25108226
CID 46228386
CID 46228386
(5'R,7'R,7a'R)-7'-(2-Methylphenyl)-7',7a'-dihydro-1'H-dispiro[indene-2,6'-pyrrolo[1,2-c][1,3]thiazole-5',3''-indole]-1,2'',3(1''H)-trione
CID 52946162
CID 71720636
CID 71720636
CID 46228362
CID 46228362
(6'S,7'R,8'S)-6'-(hydroxymethyl)-6'-nitro-7'-phenylspiro[1H-indole-3,5'-2,3,7,8-tetrahydro-1H-pyrrolizine]-2-one
CID 135012461
CID 177450841
CID 177450841
CID 73346680
CID 73346680
CID 4839291
CID 4839291
(3S,3'aR,8'aR,8'bS)-2'-(2,6-dimethylphenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 51663138
CID 102361991
CID 102361991
Spiro[5.3']-5'-chlorooxindole-spiro-[6.3'']-2,3-dihydro-1Hinden-1''-one-7-(2-methylphenyl)tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole
CID 50906638

Frequently Asked Questions

What is the IUPAC name of CID 171346236?
The IUPAC name of CID 171346236 (CID 171346236) is not available.
What is the SMILES notation for CID 171346236?
The canonical SMILES for CID 171346236 is Cc1ccccc1/C=C1\CNC[C@@]2(C1=O)[C@@H](c1ccccc1C)C1CCCN1[C@]21C(=O)Nc2ccccc21.
What is the InChIKey of CID 171346236?
The InChIKey is DOVZOEGPVNSSAY-IIVSTIOGSA-N. The full InChI is InChI=1S/C33H33N3O2/c1-21-10-3-5-12-23(21)18-24-19-34-20-32(30(24)37)29(25-13-6-4-11-22(25)2)28-16-9-17-36(28)33(32)26-14-7-8-15-27(26)35-31(33)38/h3-8,10-15,18,28-29,34H,9,16-17,19-20H2,1-2H3,(H,35,38)/b24-18+/t28?,29-,32-,33+/m0/s1.
What are the key properties of CID 171346236?
CID 171346236 has a molecular weight of 503.65 g/mol, XLogP of 4.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171346236 is sourced from PubChem (CID 171346236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).