CID 88938284

C31H36BN7O3 — CID 88938284

IUPAC—

SMILES[B]N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3c2)[nH]1

InChIInChI=1S/C31H36BN7O3/c1-18(2)27(37-31(41)42-3)30(40)38-12-4-6-25(38)28-33-16-23(35-28)21-10-8-20-15-22(11-9-19(20)14-21)24-17-34-29(36-24)26-7-5-13-39(26)32/h8-11,14-18,25-27H,4-7,12-13H2,1-3H3,(H,33,35)(H,34,36)(H,37,41)/t25-,26-,27-/m0/s1

InChIKeyWVTRJRHNRYPUBH-QKDODKLFSA-N

MW565.49 g/mol

LogP4.88

Rot. Bonds7

About CID 88938284

CID 88938284 (PubChem CID 88938284) has the molecular formula C31H36BN7O3 and a molecular weight of 565.49 g/mol.

Molecular Properties

Compound Name	CID 88938284
PubChem CID	88938284
Molecular Formula	C31H36BN7O3
Molecular Weight	565.49 g/mol
Exact Mass	565.30
IUPAC Name	—
SMILES	[B]N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3c2)[nH]1
InChI	InChI=1S/C31H36BN7O3/c1-18(2)27(37-31(41)42-3)30(40)38-12-4-6-25(38)28-33-16-23(35-28)21-10-8-20-15-22(11-9-19(20)14-21)24-17-34-29(36-24)26-7-5-13-39(26)32/h8-11,14-18,25-27H,4-7,12-13H2,1-3H3,(H,33,35)(H,34,36)(H,37,41)/t25-,26-,27-/m0/s1
InChIKey	WVTRJRHNRYPUBH-QKDODKLFSA-N
XLogP	4.88
TPSA	119.24 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.49
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 88938284?

The IUPAC name of CID 88938284 (CID 88938284) is not available.

What is the SMILES notation for CID 88938284?

The canonical SMILES for CID 88938284 is [B]N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3c2)[nH]1.

What is the InChIKey of CID 88938284?

The InChIKey is WVTRJRHNRYPUBH-QKDODKLFSA-N. The full InChI is InChI=1S/C31H36BN7O3/c1-18(2)27(37-31(41)42-3)30(40)38-12-4-6-25(38)28-33-16-23(35-28)21-10-8-20-15-22(11-9-19(20)14-21)24-17-34-29(36-24)26-7-5-13-39(26)32/h8-11,14-18,25-27H,4-7,12-13H2,1-3H3,(H,33,35)(H,34,36)(H,37,41)/t25-,26-,27-/m0/s1.

What are the key properties of CID 88938284?

CID 88938284 has a molecular weight of 565.49 g/mol, XLogP of 4.88, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 88938284 is sourced from PubChem (CID 88938284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).