CID 163066440

C30H27N3O5 — CID 163066440

IUPAC—
SMILESCOc1ccc(C(=O)[C@@H]2[C@@]3(C(=O)Nc4ccccc43)[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)cc1OC
InChIInChI=1S/C30H27N3O5/c1-37-22-14-13-17(16-23(22)38-2)25(34)26-29(18-8-3-5-10-20(18)31-27(29)35)24-12-7-15-33(24)30(26)19-9-4-6-11-21(19)32-28(30)36/h3-6,8-11,13-14,16,24,26H,7,12,15H2,1-2H3,(H,31,35)(H,32,36)/t24-,26-,29+,30+/m1/s1
InChIKeyGKYVNSKNUJRCQJ-PGKHYZQDSA-N
MW509.56 g/mol
LogP3.72
Rot. Bonds4

About CID 163066440

CID 163066440 (PubChem CID 163066440) has the molecular formula C30H27N3O5 and a molecular weight of 509.56 g/mol.

Molecular Properties

Compound NameCID 163066440
PubChem CID163066440
Molecular FormulaC30H27N3O5
Molecular Weight509.56 g/mol
Exact Mass509.20
IUPAC Name—
SMILESCOc1ccc(C(=O)[C@@H]2[C@@]3(C(=O)Nc4ccccc43)[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)cc1OC
InChIInChI=1S/C30H27N3O5/c1-37-22-14-13-17(16-23(22)38-2)25(34)26-29(18-8-3-5-10-20(18)31-27(29)35)24-12-7-15-33(24)30(26)19-9-4-6-11-21(19)32-28(30)36/h3-6,8-11,13-14,16,24,26H,7,12,15H2,1-2H3,(H,31,35)(H,32,36)/t24-,26-,29+,30+/m1/s1
InChIKeyGKYVNSKNUJRCQJ-PGKHYZQDSA-N
XLogP3.72
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 163066440?
The IUPAC name of CID 163066440 (CID 163066440) is not available.
What is the SMILES notation for CID 163066440?
The canonical SMILES for CID 163066440 is COc1ccc(C(=O)[C@@H]2[C@@]3(C(=O)Nc4ccccc43)[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)cc1OC.
What is the InChIKey of CID 163066440?
The InChIKey is GKYVNSKNUJRCQJ-PGKHYZQDSA-N. The full InChI is InChI=1S/C30H27N3O5/c1-37-22-14-13-17(16-23(22)38-2)25(34)26-29(18-8-3-5-10-20(18)31-27(29)35)24-12-7-15-33(24)30(26)19-9-4-6-11-21(19)32-28(30)36/h3-6,8-11,13-14,16,24,26H,7,12,15H2,1-2H3,(H,31,35)(H,32,36)/t24-,26-,29+,30+/m1/s1.
What are the key properties of CID 163066440?
CID 163066440 has a molecular weight of 509.56 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163066440 is sourced from PubChem (CID 163066440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).