CID 163963196

C38H46BCl4N6O2 — CID 163963196

IUPAC—
SMILESCN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CC1.CN1CCNCC1.Cl.O=C(Nc1ccc(CCl)cc1)c1ccc(Cl)cc1.[B]
InChIInChI=1S/C19H22ClN3O.C14H11Cl2NO.C5H12N2.B.ClH/c1-22-10-12-23(13-11-22)14-15-2-8-18(9-3-15)21-19(24)16-4-6-17(20)7-5-16;15-9-10-1-7-13(8-2-10)17-14(18)11-3-5-12(16)6-4-11;1-7-4-2-6-3-5-7;;/h2-9H,10-14H2,1H3,(H,21,24);1-8H,9H2,(H,17,18);6H,2-5H2,1H3;;1H
InChIKeyCCCAMOZQXJPNRR-UHFFFAOYSA-N
MW771.45 g/mol
LogP7.23
Rot. Bonds7

About CID 163963196

CID 163963196 (PubChem CID 163963196) has the molecular formula C38H46BCl4N6O2 and a molecular weight of 771.45 g/mol.

Molecular Properties

Compound NameCID 163963196
PubChem CID163963196
Molecular FormulaC38H46BCl4N6O2
Molecular Weight771.45 g/mol
Exact Mass769.25
IUPAC Name—
SMILESCN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CC1.CN1CCNCC1.Cl.O=C(Nc1ccc(CCl)cc1)c1ccc(Cl)cc1.[B]
InChIInChI=1S/C19H22ClN3O.C14H11Cl2NO.C5H12N2.B.ClH/c1-22-10-12-23(13-11-22)14-15-2-8-18(9-3-15)21-19(24)16-4-6-17(20)7-5-16;15-9-10-1-7-13(8-2-10)17-14(18)11-3-5-12(16)6-4-11;1-7-4-2-6-3-5-7;;/h2-9H,10-14H2,1H3,(H,21,24);1-8H,9H2,(H,17,18);6H,2-5H2,1H3;;1H
InChIKeyCCCAMOZQXJPNRR-UHFFFAOYSA-N
XLogP7.23
TPSA79.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.45
LogP ≤ 57.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 163963196?
The IUPAC name of CID 163963196 (CID 163963196) is not available.
What is the SMILES notation for CID 163963196?
The canonical SMILES for CID 163963196 is CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CC1.CN1CCNCC1.Cl.O=C(Nc1ccc(CCl)cc1)c1ccc(Cl)cc1.[B].
What is the InChIKey of CID 163963196?
The InChIKey is CCCAMOZQXJPNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O.C14H11Cl2NO.C5H12N2.B.ClH/c1-22-10-12-23(13-11-22)14-15-2-8-18(9-3-15)21-19(24)16-4-6-17(20)7-5-16;15-9-10-1-7-13(8-2-10)17-14(18)11-3-5-12(16)6-4-11;1-7-4-2-6-3-5-7;;/h2-9H,10-14H2,1H3,(H,21,24);1-8H,9H2,(H,17,18);6H,2-5H2,1H3;;1H.
What are the key properties of CID 163963196?
CID 163963196 has a molecular weight of 771.45 g/mol, XLogP of 7.23, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163963196 is sourced from PubChem (CID 163963196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).