CID 161302638

C49H72BILiN8O8 — CID 161302638

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCCc2ccc(CCI)nc21.CC(C)(C)OC(=O)N1CCCc2ccc(CCO)nc21.COCCc1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2.[B].[H-].[Li+].c1c[nH]cn1
InChIInChI=1S/C16H24N2O3.C15H21IN2O2.C15H22N2O3.C3H4N2.B.Li.H/c1-16(2,3)21-15(19)18-10-5-6-12-7-8-13(9-11-20-4)17-14(12)18;1-15(2,3)20-14(19)18-10-4-5-11-6-7-12(8-9-16)17-13(11)18;1-15(2,3)20-14(19)17-9-4-5-11-6-7-12(8-10-18)16-13(11)17;1-2-5-3-4-1;;;/h7-8H,5-6,9-11H2,1-4H3;6-7H,4-5,8-10H2,1-3H3;6-7,18H,4-5,8-10H2,1-3H3;1-3H,(H,4,5);;;/q;;;;;+1;-1
InChIKeyLQSZUAUIVNWUMV-UHFFFAOYSA-N
MW1045.82 g/mol
LogP6.15
Rot. Bonds7

About CID 161302638

CID 161302638 (PubChem CID 161302638) has the molecular formula C49H72BILiN8O8 and a molecular weight of 1045.82 g/mol.

Molecular Properties

Compound NameCID 161302638
PubChem CID161302638
Molecular FormulaC49H72BILiN8O8
Molecular Weight1045.82 g/mol
Exact Mass1045.48
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCCc2ccc(CCI)nc21.CC(C)(C)OC(=O)N1CCCc2ccc(CCO)nc21.COCCc1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2.[B].[H-].[Li+].c1c[nH]cn1
InChIInChI=1S/C16H24N2O3.C15H21IN2O2.C15H22N2O3.C3H4N2.B.Li.H/c1-16(2,3)21-15(19)18-10-5-6-12-7-8-13(9-11-20-4)17-14(12)18;1-15(2,3)20-14(19)18-10-4-5-11-6-7-12(8-9-16)17-13(11)18;1-15(2,3)20-14(19)17-9-4-5-11-6-7-12(8-10-18)16-13(11)17;1-2-5-3-4-1;;;/h7-8H,5-6,9-11H2,1-4H3;6-7H,4-5,8-10H2,1-3H3;6-7,18H,4-5,8-10H2,1-3H3;1-3H,(H,4,5);;;/q;;;;;+1;-1
InChIKeyLQSZUAUIVNWUMV-UHFFFAOYSA-N
XLogP6.15
TPSA185.43 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.82
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[2-Amino-7-[6-(piperazin-1-ylmethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol;tert-butyl 4-[[5-[2-amino-4-[(1-hydroxy-2-methylhexan-2-yl)amino]pyrido[3,2-d]pyrimidin-7-yl]-2-pyridinyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]methyl]piperazine-1-carboxylate
CID 157910486
CID 159376678
CID 159376678
tert-butyl 2,7-dimethyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-(2-ethoxy-2-oxoethyl)-2-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-(2-hydroxyethyl)-2-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;2,7-dimethyl-1,2-dihydro-1,8-naphthyridine;2,7-dimethyl-1,2,3,4-tetrahydro-1,8-naphthyridine;2-methyl-1,8-naphthyridine
CID 162110188

Frequently Asked Questions

What is the IUPAC name of CID 161302638?
The IUPAC name of CID 161302638 (CID 161302638) is not available.
What is the SMILES notation for CID 161302638?
The canonical SMILES for CID 161302638 is CC(C)(C)OC(=O)N1CCCc2ccc(CCI)nc21.CC(C)(C)OC(=O)N1CCCc2ccc(CCO)nc21.COCCc1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2.[B].[H-].[Li+].c1c[nH]cn1.
What is the InChIKey of CID 161302638?
The InChIKey is LQSZUAUIVNWUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3.C15H21IN2O2.C15H22N2O3.C3H4N2.B.Li.H/c1-16(2,3)21-15(19)18-10-5-6-12-7-8-13(9-11-20-4)17-14(12)18;1-15(2,3)20-14(19)18-10-4-5-11-6-7-12(8-9-16)17-13(11)18;1-15(2,3)20-14(19)17-9-4-5-11-6-7-12(8-10-18)16-13(11)17;1-2-5-3-4-1;;;/h7-8H,5-6,9-11H2,1-4H3;6-7H,4-5,8-10H2,1-3H3;6-7,18H,4-5,8-10H2,1-3H3;1-3H,(H,4,5);;;/q;;;;;+1;-1.
What are the key properties of CID 161302638?
CID 161302638 has a molecular weight of 1045.82 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161302638 is sourced from PubChem (CID 161302638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).