CID 163955786

C18H24BN5O3 — CID 163955786

IUPAC—
SMILES[B]C1=COC(N2CCC(=NOCc3ccn(C4CCCCO4)n3)CC2)N=C1
InChIInChI=1S/C18H24BN5O3/c19-14-11-20-18(26-12-14)23-7-4-15(5-8-23)22-27-13-16-6-9-24(21-16)17-3-1-2-10-25-17/h6,9,11-12,17-18H,1-5,7-8,10,13H2
InChIKeyOZQCKHOBPZZSJL-UHFFFAOYSA-N
MW369.23 g/mol
LogP1.95
Rot. Bonds5

About CID 163955786

CID 163955786 (PubChem CID 163955786) has the molecular formula C18H24BN5O3 and a molecular weight of 369.23 g/mol.

Molecular Properties

Compound NameCID 163955786
PubChem CID163955786
Molecular FormulaC18H24BN5O3
Molecular Weight369.23 g/mol
Exact Mass369.20
IUPAC Name—
SMILES[B]C1=COC(N2CCC(=NOCc3ccn(C4CCCCO4)n3)CC2)N=C1
InChIInChI=1S/C18H24BN5O3/c19-14-11-20-18(26-12-14)23-7-4-15(5-8-23)22-27-13-16-6-9-24(21-16)17-3-1-2-10-25-17/h6,9,11-12,17-18H,1-5,7-8,10,13H2
InChIKeyOZQCKHOBPZZSJL-UHFFFAOYSA-N
XLogP1.95
TPSA73.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.23
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(oxan-2-yl)pyrazol-3-yl]methyl methanesulfonate
CID 162683794
1-(oxan-2-yl)-3-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]pyrazole
CID 156694753
3-chloro-1-(oxan-2-yl)pyrazole
CID 155895541
3-(2,5-dihydropyrrol-1-yl)-1-(oxan-2-yl)pyrazole
CID 90437226
[1-(oxan-2-yl)pyrazol-3-yl]-pyridin-4-ylmethanone
CID 163570904
benzyl-[2-[1-(oxan-2-yl)pyrazol-3-yl]ethyl]carbamic acid
CID 86713080
1-(5-bromopyrimidin-2-yl)-N-[3-methyl-3-(oxan-2-yloxy)butoxy]piperidin-4-imine
CID 126562083
1-[(2S)-oxan-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 124635723
trans-(1R,2R)-2-[1-(oxan-2-yl)pyrazol-3-yl]cyclopropane-1-carboxylic acid
CID 139468907
N-[1-[(1-cyclohexylpyrazol-3-yl)methyl]piperidin-4-ylidene]hydroxylamine
CID 64784735
CID 88950303
CID 88950303
2-[(1-cyclopentylpyrazol-3-yl)methoxymethyl]morpholine
CID 114468422

Frequently Asked Questions

What is the IUPAC name of CID 163955786?
The IUPAC name of CID 163955786 (CID 163955786) is not available.
What is the SMILES notation for CID 163955786?
The canonical SMILES for CID 163955786 is [B]C1=COC(N2CCC(=NOCc3ccn(C4CCCCO4)n3)CC2)N=C1.
What is the InChIKey of CID 163955786?
The InChIKey is OZQCKHOBPZZSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BN5O3/c19-14-11-20-18(26-12-14)23-7-4-15(5-8-23)22-27-13-16-6-9-24(21-16)17-3-1-2-10-25-17/h6,9,11-12,17-18H,1-5,7-8,10,13H2.
What are the key properties of CID 163955786?
CID 163955786 has a molecular weight of 369.23 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163955786 is sourced from PubChem (CID 163955786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).