CID 174036624

C19H19BN4O — CID 174036624

IUPAC—
SMILES[B]c1ccc2c(N3CC4CC(=O)CCN4[C@H](C)C3)ccc(C#N)c2n1
InChIInChI=1S/C19H19BN4O/c1-12-10-23(11-14-8-15(25)6-7-24(12)14)17-4-2-13(9-21)19-16(17)3-5-18(20)22-19/h2-5,12,14H,6-8,10-11H2,1H3/t12-,14?/m1/s1
InChIKeyGRMDZFMMFGMBCV-PUODRLBUSA-N
MW330.20 g/mol
LogP1.14
Rot. Bonds1

About CID 174036624

CID 174036624 (PubChem CID 174036624) has the molecular formula C19H19BN4O and a molecular weight of 330.20 g/mol.

Molecular Properties

Compound NameCID 174036624
PubChem CID174036624
Molecular FormulaC19H19BN4O
Molecular Weight330.20 g/mol
Exact Mass330.17
IUPAC Name—
SMILES[B]c1ccc2c(N3CC4CC(=O)CCN4[C@H](C)C3)ccc(C#N)c2n1
InChIInChI=1S/C19H19BN4O/c1-12-10-23(11-14-8-15(25)6-7-24(12)14)17-4-2-13(9-21)19-16(17)3-5-18(20)22-19/h2-5,12,14H,6-8,10-11H2,1H3/t12-,14?/m1/s1
InChIKeyGRMDZFMMFGMBCV-PUODRLBUSA-N
XLogP1.14
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174036624?
The IUPAC name of CID 174036624 (CID 174036624) is not available.
What is the SMILES notation for CID 174036624?
The canonical SMILES for CID 174036624 is [B]c1ccc2c(N3CC4CC(=O)CCN4[C@H](C)C3)ccc(C#N)c2n1.
What is the InChIKey of CID 174036624?
The InChIKey is GRMDZFMMFGMBCV-PUODRLBUSA-N. The full InChI is InChI=1S/C19H19BN4O/c1-12-10-23(11-14-8-15(25)6-7-24(12)14)17-4-2-13(9-21)19-16(17)3-5-18(20)22-19/h2-5,12,14H,6-8,10-11H2,1H3/t12-,14?/m1/s1.
What are the key properties of CID 174036624?
CID 174036624 has a molecular weight of 330.20 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174036624 is sourced from PubChem (CID 174036624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).