Milademetan HCl

C30H35Cl3FN5O4 — CID 89051342

IUPAC—
SMILESCC1(C)CCC2(CC1)N[C@@H](C(=O)N[C@@H]1CC[C@@H](C(N)=O)OC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21.Cl
InChIInChI=1S/C30H34Cl2FN5O4.ClH/c1-28(2)8-10-29(11-9-28)30(18-5-3-15(31)13-19(18)37-27(30)41)21(17-7-12-35-24(32)22(17)33)23(38-29)26(40)36-16-4-6-20(25(34)39)42-14-16;/h3,5,7,12-13,16,20-21,23,38H,4,6,8-11,14H2,1-2H3,(H2,34,39)(H,36,40)(H,37,41);1H/t16-,20+,21+,23-,30-;/m1./s1
InChIKeyQHGIVDUFDSYILN-LINJWFRASA-N
MW655.00 g/mol
LogP4.38
Rot. Bonds4

About Milademetan HCl

Milademetan HCl (PubChem CID 89051342) has the molecular formula C30H35Cl3FN5O4 and a molecular weight of 655.00 g/mol.

Molecular Properties

Compound NameMilademetan HCl
PubChem CID89051342
Molecular FormulaC30H35Cl3FN5O4
Molecular Weight655.00 g/mol
Exact Mass653.17
IUPAC Name—
SMILESCC1(C)CCC2(CC1)N[C@@H](C(=O)N[C@@H]1CC[C@@H](C(N)=O)OC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21.Cl
InChIInChI=1S/C30H34Cl2FN5O4.ClH/c1-28(2)8-10-29(11-9-28)30(18-5-3-15(31)13-19(18)37-27(30)41)21(17-7-12-35-24(32)22(17)33)23(38-29)26(40)36-16-4-6-20(25(34)39)42-14-16;/h3,5,7,12-13,16,20-21,23,38H,4,6,8-11,14H2,1-2H3,(H2,34,39)(H,36,40)(H,37,41);1H/t16-,20+,21+,23-,30-;/m1./s1
InChIKeyQHGIVDUFDSYILN-LINJWFRASA-N
XLogP4.38
TPSA135.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.00
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze Milademetan HCl with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 141460490
CID 141460490
LFFDLEZMJHUWFX-SAIQOWAYSA-N
CID 86672599
CID 88931753
CID 88931753
SCHEMBL13276036
CID 86672602
TWFKFVHSXJKVJU-SAIQOWAYSA-N
CID 86672600
CID 158882029
CID 158882029
CID 89051432
CID 89051432
CID 89051605
CID 89051605
CID 89051519
CID 89051519
CID 134289670
CID 134289670
CID 89051507
CID 89051507
CID 166753026
CID 166753026

Frequently Asked Questions

What is the IUPAC name of Milademetan HCl?
The IUPAC name of Milademetan HCl (CID 89051342) is not available.
What is the SMILES notation for Milademetan HCl?
The canonical SMILES for Milademetan HCl is CC1(C)CCC2(CC1)N[C@@H](C(=O)N[C@@H]1CC[C@@H](C(N)=O)OC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21.Cl.
What is the InChIKey of Milademetan HCl?
The InChIKey is QHGIVDUFDSYILN-LINJWFRASA-N. The full InChI is InChI=1S/C30H34Cl2FN5O4.ClH/c1-28(2)8-10-29(11-9-28)30(18-5-3-15(31)13-19(18)37-27(30)41)21(17-7-12-35-24(32)22(17)33)23(38-29)26(40)36-16-4-6-20(25(34)39)42-14-16;/h3,5,7,12-13,16,20-21,23,38H,4,6,8-11,14H2,1-2H3,(H2,34,39)(H,36,40)(H,37,41);1H/t16-,20+,21+,23-,30-;/m1./s1.
What are the key properties of Milademetan HCl?
Milademetan HCl has a molecular weight of 655.00 g/mol, XLogP of 4.38, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Milademetan HCl is sourced from PubChem (CID 89051342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).