CID 98302657

C32H30ClN3O4 — CID 98302657

IUPAC—
SMILESCc1cc(Cl)c2c(c1)[C@@]1(C(=O)N2)N2CCC[C@@H]2[C@@H](C(=O)c2ccc(OC(C)C)cc2)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C32H30ClN3O4/c1-17(2)40-20-12-10-19(11-13-20)28(37)26-25-9-6-14-36(25)32(22-15-18(3)16-23(33)27(22)35-30(32)39)31(26)21-7-4-5-8-24(21)34-29(31)38/h4-5,7-8,10-13,15-17,25-26H,6,9,14H2,1-3H3,(H,34,38)(H,35,39)/t25-,26+,31-,32+/m1/s1
InChIKeyYEKWPWNFSXDCDC-ALIQNMSOSA-N
MW556.06 g/mol
LogP5.45
Rot. Bonds4

About CID 98302657

CID 98302657 (PubChem CID 98302657) has the molecular formula C32H30ClN3O4 and a molecular weight of 556.06 g/mol.

Molecular Properties

Compound NameCID 98302657
PubChem CID98302657
Molecular FormulaC32H30ClN3O4
Molecular Weight556.06 g/mol
Exact Mass555.19
IUPAC Name—
SMILESCc1cc(Cl)c2c(c1)[C@@]1(C(=O)N2)N2CCC[C@@H]2[C@@H](C(=O)c2ccc(OC(C)C)cc2)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C32H30ClN3O4/c1-17(2)40-20-12-10-19(11-13-20)28(37)26-25-9-6-14-36(25)32(22-15-18(3)16-23(33)27(22)35-30(32)39)31(26)21-7-4-5-8-24(21)34-29(31)38/h4-5,7-8,10-13,15-17,25-26H,6,9,14H2,1-3H3,(H,34,38)(H,35,39)/t25-,26+,31-,32+/m1/s1
InChIKeyYEKWPWNFSXDCDC-ALIQNMSOSA-N
XLogP5.45
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.06
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 98302657?
The IUPAC name of CID 98302657 (CID 98302657) is not available.
What is the SMILES notation for CID 98302657?
The canonical SMILES for CID 98302657 is Cc1cc(Cl)c2c(c1)[C@@]1(C(=O)N2)N2CCC[C@@H]2[C@@H](C(=O)c2ccc(OC(C)C)cc2)[C@]12C(=O)Nc1ccccc12.
What is the InChIKey of CID 98302657?
The InChIKey is YEKWPWNFSXDCDC-ALIQNMSOSA-N. The full InChI is InChI=1S/C32H30ClN3O4/c1-17(2)40-20-12-10-19(11-13-20)28(37)26-25-9-6-14-36(25)32(22-15-18(3)16-23(33)27(22)35-30(32)39)31(26)21-7-4-5-8-24(21)34-29(31)38/h4-5,7-8,10-13,15-17,25-26H,6,9,14H2,1-3H3,(H,34,38)(H,35,39)/t25-,26+,31-,32+/m1/s1.
What are the key properties of CID 98302657?
CID 98302657 has a molecular weight of 556.06 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 98302657 is sourced from PubChem (CID 98302657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).