CID 146595685

C35H42ClN3O6S — CID 146595685

IUPAC—

SMILESC[C@H]1C/C=C/[C@@]2(CN(C)C(=O)O2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)S(=O)(=O)NC(=O)[C@@H]1C

InChIInChI=1S/C35H42ClN3O6S/c1-22-6-4-15-35(20-38(3)33(41)45-35)29-11-8-25(29)18-39-19-34(14-5-7-24-16-26(36)9-12-28(24)34)21-44-31-13-10-27(17-30(31)39)46(42,43)37-32(40)23(22)2/h4,9-10,12-13,15-17,22-23,25,29H,5-8,11,14,18-21H2,1-3H3,(H,37,40)/b15-4+/t22-,23+,25-,29+,34-,35+/m0/s1

InChIKeyZDTHCZQMHXQCTQ-OTTVUUCWSA-N

MW668.26 g/mol

LogP5.70

Rot. Bonds

About CID 146595685

CID 146595685 (PubChem CID 146595685) has the molecular formula C35H42ClN3O6S and a molecular weight of 668.26 g/mol.

Molecular Properties

Compound Name	CID 146595685
PubChem CID	146595685
Molecular Formula	C35H42ClN3O6S
Molecular Weight	668.26 g/mol
Exact Mass	667.25
IUPAC Name	—
SMILES	C[C@H]1C/C=C/[C@@]2(CN(C)C(=O)O2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)S(=O)(=O)NC(=O)[C@@H]1C
InChI	InChI=1S/C35H42ClN3O6S/c1-22-6-4-15-35(20-38(3)33(41)45-35)29-11-8-25(29)18-39-19-34(14-5-7-24-16-26(36)9-12-28(24)34)21-44-31-13-10-27(17-30(31)39)46(42,43)37-32(40)23(22)2/h4,9-10,12-13,15-17,22-23,25,29H,5-8,11,14,18-21H2,1-3H3,(H,37,40)/b15-4+/t22-,23+,25-,29+,34-,35+/m0/s1
InChIKey	ZDTHCZQMHXQCTQ-OTTVUUCWSA-N
XLogP	5.70
TPSA	105.25 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.26
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 146595685?

The IUPAC name of CID 146595685 (CID 146595685) is not available.

What is the SMILES notation for CID 146595685?

The canonical SMILES for CID 146595685 is C[C@H]1C/C=C/[C@@]2(CN(C)C(=O)O2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)S(=O)(=O)NC(=O)[C@@H]1C.

What is the InChIKey of CID 146595685?

The InChIKey is ZDTHCZQMHXQCTQ-OTTVUUCWSA-N. The full InChI is InChI=1S/C35H42ClN3O6S/c1-22-6-4-15-35(20-38(3)33(41)45-35)29-11-8-25(29)18-39-19-34(14-5-7-24-16-26(36)9-12-28(24)34)21-44-31-13-10-27(17-30(31)39)46(42,43)37-32(40)23(22)2/h4,9-10,12-13,15-17,22-23,25,29H,5-8,11,14,18-21H2,1-3H3,(H,37,40)/b15-4+/t22-,23+,25-,29+,34-,35+/m0/s1.

What are the key properties of CID 146595685?

CID 146595685 has a molecular weight of 668.26 g/mol, XLogP of 5.70, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for CID 146595685 is sourced from PubChem (CID 146595685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).