CID 89337005

C25H31BN4O3 — CID 89337005

IUPAC—
SMILES[B]c1ccc(NC(=O)N2CC(OC)CC2C(=O)Nc2ccc3c(c2)CCN(C)C(C)C3)cc1
InChIInChI=1S/C25H31BN4O3/c1-16-12-17-4-7-21(13-18(17)10-11-29(16)2)27-24(31)23-14-22(33-3)15-30(23)25(32)28-20-8-5-19(26)6-9-20/h4-9,13,16,22-23H,10-12,14-15H2,1-3H3,(H,27,31)(H,28,32)
InChIKeyZYRDZYMRYZSGFZ-UHFFFAOYSA-N
MW446.36 g/mol
LogP2.16
Rot. Bonds4

About CID 89337005

CID 89337005 (PubChem CID 89337005) has the molecular formula C25H31BN4O3 and a molecular weight of 446.36 g/mol.

Molecular Properties

Compound NameCID 89337005
PubChem CID89337005
Molecular FormulaC25H31BN4O3
Molecular Weight446.36 g/mol
Exact Mass446.25
IUPAC Name—
SMILES[B]c1ccc(NC(=O)N2CC(OC)CC2C(=O)Nc2ccc3c(c2)CCN(C)C(C)C3)cc1
InChIInChI=1S/C25H31BN4O3/c1-16-12-17-4-7-21(13-18(17)10-11-29(16)2)27-24(31)23-14-22(33-3)15-30(23)25(32)28-20-8-5-19(26)6-9-20/h4-9,13,16,22-23H,10-12,14-15H2,1-3H3,(H,27,31)(H,28,32)
InChIKeyZYRDZYMRYZSGFZ-UHFFFAOYSA-N
XLogP2.16
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.36
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 89337135
CID 89337135
(2R,4R)-1-N-(4-chlorophenyl)-4-methoxy-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide
CID 16722214
CID 89337000
CID 89337000
(2R,4R)-1-N-(4-bromophenyl)-2-N-[(1S)-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 59511994
(2R)-1-N-(4-bromophenyl)-4-methoxy-2-N-(3-methylspiro[2,5-dihydro-1H-3-benzazepine-4,1'-cyclopropane]-7-yl)pyrrolidine-1,2-dicarboxamide
CID 143526129
(2R,4R)-1-N-(5-chloro-2-pyridinyl)-4-methoxy-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide
CID 24857779
(2R)-1-N-(4-chlorophenyl)-4-methoxy-2-N-(3-methyl-5-methylidene-2,4-dihydro-1H-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide
CID 143526113
(2R,4R)-1-N-(4-bromophenyl)-4-methoxy-2-N-(2-methyl-3-methylidene-1,4-dihydroisoquinolin-6-yl)pyrrolidine-1,2-dicarboxamide
CID 70309382
(2R,4R)-1-N-(4-chlorophenyl)-4-methoxy-1-N-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide
CID 24856462
1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 21026057
(2R,4R)-1-N-(4-chlorophenyl)-4-methoxy-2-N-(4-pyrazol-1-ylphenyl)pyrrolidine-1,2-dicarboxamide
CID 58619630
1-N-(4-bromocyclohexa-2,4-dien-1-yl)-4-methoxy-2-N-(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-6-yl)pyrrolidine-1,2-dicarboxamide
CID 70309968

Frequently Asked Questions

What is the IUPAC name of CID 89337005?
The IUPAC name of CID 89337005 (CID 89337005) is not available.
What is the SMILES notation for CID 89337005?
The canonical SMILES for CID 89337005 is [B]c1ccc(NC(=O)N2CC(OC)CC2C(=O)Nc2ccc3c(c2)CCN(C)C(C)C3)cc1.
What is the InChIKey of CID 89337005?
The InChIKey is ZYRDZYMRYZSGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BN4O3/c1-16-12-17-4-7-21(13-18(17)10-11-29(16)2)27-24(31)23-14-22(33-3)15-30(23)25(32)28-20-8-5-19(26)6-9-20/h4-9,13,16,22-23H,10-12,14-15H2,1-3H3,(H,27,31)(H,28,32).
What are the key properties of CID 89337005?
CID 89337005 has a molecular weight of 446.36 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89337005 is sourced from PubChem (CID 89337005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).