CID 89126635

C18H24BN4O4P — CID 89126635

IUPAC—
SMILES[B]NPOC(=O)C1=C(CN(C)Cc2ccccn2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
InChIInChI=1S/C18H24BN4O4P/c1-10-13(9-22(3)8-12-6-4-5-7-20-12)16(18(26)27-28-21-19)23-15(10)14(11(2)24)17(23)25/h4-7,10-11,14-15,21,24,28H,8-9H2,1-3H3/t10-,11+,14+,15+/m0/s1
InChIKeyXENNOFMUUREJPG-RBDSIQFVSA-N
MW402.20 g/mol
LogP0.35
Rot. Bonds8

About CID 89126635

CID 89126635 (PubChem CID 89126635) has the molecular formula C18H24BN4O4P and a molecular weight of 402.20 g/mol.

Molecular Properties

Compound NameCID 89126635
PubChem CID89126635
Molecular FormulaC18H24BN4O4P
Molecular Weight402.20 g/mol
Exact Mass402.16
IUPAC Name—
SMILES[B]NPOC(=O)C1=C(CN(C)Cc2ccccn2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
InChIInChI=1S/C18H24BN4O4P/c1-10-13(9-22(3)8-12-6-4-5-7-20-12)16(18(26)27-28-21-19)23-15(10)14(11(2)24)17(23)25/h4-7,10-11,14-15,21,24,28H,8-9H2,1-3H3/t10-,11+,14+,15+/m0/s1
InChIKeyXENNOFMUUREJPG-RBDSIQFVSA-N
XLogP0.35
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.20
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 88877816
CID 88877816
CID 89126603
CID 89126603
(4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[pyridin-2-ylmethyl(1,3-thiazol-4-ylmethyl)amino]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59374402
phosphanyl (4S,5R,6S)-3-[[(2-amino-2-oxoethyl)-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70910653
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(phenoxymethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 175783650
(4-nitrophenyl)methyl (4S,6R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyridin-2-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 18606741
1-[tert-butyl(dimethyl)silyl]oxy-3-pyridin-2-ylpropan-2-ol;(4R,5S,6S)-3-[1-[tert-butyl(dimethyl)silyl]oxy-3-pyridin-2-ylpropan-2-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70246060
(5R,6S)-3-[[2-[(3,4-dihydroxybenzoyl)amino]ethyl-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 163504994
methyl 2-methyl-3-[methyl(pyridin-2-ylmethyl)amino]propanoate
CID 43565155
(4S,5R,6S)-3-[[2-[(3,4-dihydroxy-2-methylbenzoyl)amino]ethyl-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 146619494
ethane;N-methyl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 145471467
N-methyl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;hydrochloride
CID 174963433

Frequently Asked Questions

What is the IUPAC name of CID 89126635?
The IUPAC name of CID 89126635 (CID 89126635) is not available.
What is the SMILES notation for CID 89126635?
The canonical SMILES for CID 89126635 is [B]NPOC(=O)C1=C(CN(C)Cc2ccccn2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.
What is the InChIKey of CID 89126635?
The InChIKey is XENNOFMUUREJPG-RBDSIQFVSA-N. The full InChI is InChI=1S/C18H24BN4O4P/c1-10-13(9-22(3)8-12-6-4-5-7-20-12)16(18(26)27-28-21-19)23-15(10)14(11(2)24)17(23)25/h4-7,10-11,14-15,21,24,28H,8-9H2,1-3H3/t10-,11+,14+,15+/m0/s1.
What are the key properties of CID 89126635?
CID 89126635 has a molecular weight of 402.20 g/mol, XLogP of 0.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89126635 is sourced from PubChem (CID 89126635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).