CID 98362494

C32H31N3O4 — CID 98362494

IUPAC—
SMILESCCOc1ccccc1C(=O)[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3c(C)cc(C)cc32)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C32H31N3O4/c1-4-39-25-14-8-5-10-20(25)28(36)26-24-13-9-15-35(24)32(22-17-18(2)16-19(3)27(22)34-30(32)38)31(26)21-11-6-7-12-23(21)33-29(31)37/h5-8,10-12,14,16-17,24,26H,4,9,13,15H2,1-3H3,(H,33,37)(H,34,38)/t24-,26-,31-,32+/m0/s1
InChIKeySFJVDJKWVJXRMO-XGRPBWIBSA-N
MW521.62 g/mol
LogP4.72
Rot. Bonds4

About CID 98362494

CID 98362494 (PubChem CID 98362494) has the molecular formula C32H31N3O4 and a molecular weight of 521.62 g/mol.

Molecular Properties

Compound NameCID 98362494
PubChem CID98362494
Molecular FormulaC32H31N3O4
Molecular Weight521.62 g/mol
Exact Mass521.23
IUPAC Name—
SMILESCCOc1ccccc1C(=O)[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3c(C)cc(C)cc32)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C32H31N3O4/c1-4-39-25-14-8-5-10-20(25)28(36)26-24-13-9-15-35(24)32(22-17-18(2)16-19(3)27(22)34-30(32)38)31(26)21-11-6-7-12-23(21)33-29(31)37/h5-8,10-12,14,16-17,24,26H,4,9,13,15H2,1-3H3,(H,33,37)(H,34,38)/t24-,26-,31-,32+/m0/s1
InChIKeySFJVDJKWVJXRMO-XGRPBWIBSA-N
XLogP4.72
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 98362494?
The IUPAC name of CID 98362494 (CID 98362494) is not available.
What is the SMILES notation for CID 98362494?
The canonical SMILES for CID 98362494 is CCOc1ccccc1C(=O)[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3c(C)cc(C)cc32)[C@]12C(=O)Nc1ccccc12.
What is the InChIKey of CID 98362494?
The InChIKey is SFJVDJKWVJXRMO-XGRPBWIBSA-N. The full InChI is InChI=1S/C32H31N3O4/c1-4-39-25-14-8-5-10-20(25)28(36)26-24-13-9-15-35(24)32(22-17-18(2)16-19(3)27(22)34-30(32)38)31(26)21-11-6-7-12-23(21)33-29(31)37/h5-8,10-12,14,16-17,24,26H,4,9,13,15H2,1-3H3,(H,33,37)(H,34,38)/t24-,26-,31-,32+/m0/s1.
What are the key properties of CID 98362494?
CID 98362494 has a molecular weight of 521.62 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 98362494 is sourced from PubChem (CID 98362494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).