CID 88955948

C22H23BClN5O2 — CID 88955948

IUPAC—
SMILES[B]NC[C@@H](C)NC(=O)c1c(C)cc2c(c1Cl)CCN(C(=O)c1ccc3cn[nH]c3c1)C2
InChIInChI=1S/C22H23BClN5O2/c1-12-7-16-11-29(22(31)14-3-4-15-10-26-28-18(15)8-14)6-5-17(16)20(24)19(12)21(30)27-13(2)9-25-23/h3-4,7-8,10,13,25H,5-6,9,11H2,1-2H3,(H,26,28)(H,27,30)/t13-/m1/s1
InChIKeyCCVKGVVBMQHGRQ-CYBMUJFWSA-N
MW435.72 g/mol
LogP2.51
Rot. Bonds5

About CID 88955948

CID 88955948 (PubChem CID 88955948) has the molecular formula C22H23BClN5O2 and a molecular weight of 435.72 g/mol.

Molecular Properties

Compound NameCID 88955948
PubChem CID88955948
Molecular FormulaC22H23BClN5O2
Molecular Weight435.72 g/mol
Exact Mass435.16
IUPAC Name—
SMILES[B]NC[C@@H](C)NC(=O)c1c(C)cc2c(c1Cl)CCN(C(=O)c1ccc3cn[nH]c3c1)C2
InChIInChI=1S/C22H23BClN5O2/c1-12-7-16-11-29(22(31)14-3-4-15-10-26-28-18(15)8-14)6-5-17(16)20(24)19(12)21(30)27-13(2)9-25-23/h3-4,7-8,10,13,25H,5-6,9,11H2,1-2H3,(H,26,28)(H,27,30)/t13-/m1/s1
InChIKeyCCVKGVVBMQHGRQ-CYBMUJFWSA-N
XLogP2.51
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.72
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 88955948?
The IUPAC name of CID 88955948 (CID 88955948) is not available.
What is the SMILES notation for CID 88955948?
The canonical SMILES for CID 88955948 is [B]NC[C@@H](C)NC(=O)c1c(C)cc2c(c1Cl)CCN(C(=O)c1ccc3cn[nH]c3c1)C2.
What is the InChIKey of CID 88955948?
The InChIKey is CCVKGVVBMQHGRQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H23BClN5O2/c1-12-7-16-11-29(22(31)14-3-4-15-10-26-28-18(15)8-14)6-5-17(16)20(24)19(12)21(30)27-13(2)9-25-23/h3-4,7-8,10,13,25H,5-6,9,11H2,1-2H3,(H,26,28)(H,27,30)/t13-/m1/s1.
What are the key properties of CID 88955948?
CID 88955948 has a molecular weight of 435.72 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88955948 is sourced from PubChem (CID 88955948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).