CID 159692880

C48H82BN8O5 — CID 159692880

IUPAC—
SMILESC.C1CC(OC2CCNCC2)CCN1.CC(C)(C)OC(=O)N1CCC(OC2CCNCC2)CC1.[B].c1cc(CN2CCC(OC3CCN(Cc4ccncc4)CC3)CC2)ccn1
InChIInChI=1S/C22H30N4O.C15H28N2O3.C10H20N2O.CH4.B/c1-9-23-10-2-19(1)17-25-13-5-21(6-14-25)27-22-7-15-26(16-8-22)18-20-3-11-24-12-4-20;1-15(2,3)20-14(18)17-10-6-13(7-11-17)19-12-4-8-16-9-5-12;1-5-11-6-2-9(1)13-10-3-7-12-8-4-10;;/h1-4,9-12,21-22H,5-8,13-18H2;12-13,16H,4-11H2,1-3H3;9-12H,1-8H2;1H4;
InChIKeyXXYXOGUHPUNWPN-UHFFFAOYSA-N
MW862.05 g/mol
LogP6.04
Rot. Bonds10

About CID 159692880

CID 159692880 (PubChem CID 159692880) has the molecular formula C48H82BN8O5 and a molecular weight of 862.05 g/mol.

Molecular Properties

Compound NameCID 159692880
PubChem CID159692880
Molecular FormulaC48H82BN8O5
Molecular Weight862.05 g/mol
Exact Mass861.65
IUPAC Name—
SMILESC.C1CC(OC2CCNCC2)CCN1.CC(C)(C)OC(=O)N1CCC(OC2CCNCC2)CC1.[B].c1cc(CN2CCC(OC3CCN(Cc4ccncc4)CC3)CC2)ccn1
InChIInChI=1S/C22H30N4O.C15H28N2O3.C10H20N2O.CH4.B/c1-9-23-10-2-19(1)17-25-13-5-21(6-14-25)27-22-7-15-26(16-8-22)18-20-3-11-24-12-4-20;1-15(2,3)20-14(18)17-10-6-13(7-11-17)19-12-4-8-16-9-5-12;1-5-11-6-2-9(1)13-10-3-7-12-8-4-10;;/h1-4,9-12,21-22H,5-8,13-18H2;12-13,16H,4-11H2,1-3H3;9-12H,1-8H2;1H4;
InChIKeyXXYXOGUHPUNWPN-UHFFFAOYSA-N
XLogP6.04
TPSA125.58 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500862.05
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl 4-ethylpiperidine-1-carboxylate;4-ethylpyridine
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tert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate
CID 170629812
tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate
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CID 158197462
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
4-(bromomethyl)benzoic acid;tert-butyl piperazine-1-carboxylate;4-(piperazin-1-ylmethyl)benzoic acid
CID 159200744
tert-butyl 4-[dideuterio(pyridin-4-ylmethoxy)methyl]piperidine-1-carboxylate
CID 170943001

Frequently Asked Questions

What is the IUPAC name of CID 159692880?
The IUPAC name of CID 159692880 (CID 159692880) is not available.
What is the SMILES notation for CID 159692880?
The canonical SMILES for CID 159692880 is C.C1CC(OC2CCNCC2)CCN1.CC(C)(C)OC(=O)N1CCC(OC2CCNCC2)CC1.[B].c1cc(CN2CCC(OC3CCN(Cc4ccncc4)CC3)CC2)ccn1.
What is the InChIKey of CID 159692880?
The InChIKey is XXYXOGUHPUNWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O.C15H28N2O3.C10H20N2O.CH4.B/c1-9-23-10-2-19(1)17-25-13-5-21(6-14-25)27-22-7-15-26(16-8-22)18-20-3-11-24-12-4-20;1-15(2,3)20-14(18)17-10-6-13(7-11-17)19-12-4-8-16-9-5-12;1-5-11-6-2-9(1)13-10-3-7-12-8-4-10;;/h1-4,9-12,21-22H,5-8,13-18H2;12-13,16H,4-11H2,1-3H3;9-12H,1-8H2;1H4;.
What are the key properties of CID 159692880?
CID 159692880 has a molecular weight of 862.05 g/mol, XLogP of 6.04, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159692880 is sourced from PubChem (CID 159692880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).