CID 178108174

C20H25BN4O3 — CID 178108174

IUPAC—
SMILES[B]c1cnc2[nH]c3c(c(=O)c2n1)C1(CCN(C(=O)OC(C)(C)C)CC1)C[C@@H]3C
InChIInChI=1S/C20H25BN4O3/c1-11-9-20(5-7-25(8-6-20)18(27)28-19(2,3)4)13-14(11)24-17-15(16(13)26)23-12(21)10-22-17/h10-11H,5-9H2,1-4H3,(H,22,24,26)/t11-/m0/s1
InChIKeyQAPDRCZJHSMGMF-NSHDSACASA-N
MW380.26 g/mol
LogP1.89
Rot. Bonds

About CID 178108174

CID 178108174 (PubChem CID 178108174) has the molecular formula C20H25BN4O3 and a molecular weight of 380.26 g/mol.

Molecular Properties

Compound NameCID 178108174
PubChem CID178108174
Molecular FormulaC20H25BN4O3
Molecular Weight380.26 g/mol
Exact Mass380.20
IUPAC Name—
SMILES[B]c1cnc2[nH]c3c(c(=O)c2n1)C1(CCN(C(=O)OC(C)(C)C)CC1)C[C@@H]3C
InChIInChI=1S/C20H25BN4O3/c1-11-9-20(5-7-25(8-6-20)18(27)28-19(2,3)4)13-14(11)24-17-15(16(13)26)23-12(21)10-22-17/h10-11H,5-9H2,1-4H3,(H,22,24,26)/t11-/m0/s1
InChIKeyQAPDRCZJHSMGMF-NSHDSACASA-N
XLogP1.89
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 178108174?
The IUPAC name of CID 178108174 (CID 178108174) is not available.
What is the SMILES notation for CID 178108174?
The canonical SMILES for CID 178108174 is [B]c1cnc2[nH]c3c(c(=O)c2n1)C1(CCN(C(=O)OC(C)(C)C)CC1)C[C@@H]3C.
What is the InChIKey of CID 178108174?
The InChIKey is QAPDRCZJHSMGMF-NSHDSACASA-N. The full InChI is InChI=1S/C20H25BN4O3/c1-11-9-20(5-7-25(8-6-20)18(27)28-19(2,3)4)13-14(11)24-17-15(16(13)26)23-12(21)10-22-17/h10-11H,5-9H2,1-4H3,(H,22,24,26)/t11-/m0/s1.
What are the key properties of CID 178108174?
CID 178108174 has a molecular weight of 380.26 g/mol, XLogP of 1.89, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178108174 is sourced from PubChem (CID 178108174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).