CID 159268606

C14H21B82N3 — CID 159268606

IUPAC—
SMILESCN1CCN(Cc2ccc3c(c2)CNC3)CC1.[B]B([B])B(B([B])[B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C14H21N3.B82/c1-16-4-6-17(7-5-16)11-12-2-3-13-9-15-10-14(13)8-12;1-43(2)64(44(3)4)74(63(41)42)79(73(61(37)38)62(39)40)82(80(75(65(45(5)6)46(7)8)66(47(9)10)48(11)12)76(67(49(13)14)50(15)16)68(51(17)18)52(19)20)81(77(69(53(21)22)54(23)24)70(55(25)26)56(27)28)78(71(57(29)30)58(31)32)72(59(33)34)60(35)36/h2-3,8,15H,4-7,9-11H2,1H3;
InChIKeyXCOSPSQEFQMCCN-UHFFFAOYSA-N
MW1117.93 g/mol
LogP-30.19
Rot. Bonds41

About CID 159268606

CID 159268606 (PubChem CID 159268606) has the molecular formula C14H21B82N3 and a molecular weight of 1117.93 g/mol.

Molecular Properties

Compound NameCID 159268606
PubChem CID159268606
Molecular FormulaC14H21B82N3
Molecular Weight1117.93 g/mol
Exact Mass1133.94
IUPAC Name—
SMILESCN1CCN(Cc2ccc3c(c2)CNC3)CC1.[B]B([B])B(B([B])[B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C14H21N3.B82/c1-16-4-6-17(7-5-16)11-12-2-3-13-9-15-10-14(13)8-12;1-43(2)64(44(3)4)74(63(41)42)79(73(61(37)38)62(39)40)82(80(75(65(45(5)6)46(7)8)66(47(9)10)48(11)12)76(67(49(13)14)50(15)16)68(51(17)18)52(19)20)81(77(69(53(21)22)54(23)24)70(55(25)26)56(27)28)78(71(57(29)30)58(31)32)72(59(33)34)60(35)36/h2-3,8,15H,4-7,9-11H2,1H3;
InChIKeyXCOSPSQEFQMCCN-UHFFFAOYSA-N
XLogP-30.19
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds41
Heavy Atoms99
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001117.93
LogP ≤ 5-30.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-propylpiperazin-1-yl)methyl]-2,3-dihydro-1H-isoindole
CID 103997998
2-[4-(2,3-dihydro-1H-isoindol-5-ylmethyl)piperazin-1-yl]-N,N-dimethylethanamine
CID 103998261
8-(2,3-dihydro-1H-isoindol-5-ylmethyl)-8-azaspiro[4.5]decane
CID 103998282
5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2,3-dihydro-1H-isoindole
CID 103534857
2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 143655275
6-[2-(4-methylpiperazin-1-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline
CID 115104815
5-[(4-tert-butylazepan-1-yl)methyl]-2,3-dihydro-1H-isoindole
CID 103998331
7-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroquinoline
CID 115104347
1-[(3,4-dimethylphenyl)methyl]-4-methylpiperazine
CID 71214328
6-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroquinoline
CID 28776130
1-[(4-fluoro-3-piperazin-1-ylphenyl)methyl]-4-methylpiperazine
CID 84753167
3-(2,3-dihydro-1H-isoindol-5-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane
CID 103998358

Frequently Asked Questions

What is the IUPAC name of CID 159268606?
The IUPAC name of CID 159268606 (CID 159268606) is not available.
What is the SMILES notation for CID 159268606?
The canonical SMILES for CID 159268606 is CN1CCN(Cc2ccc3c(c2)CNC3)CC1.[B]B([B])B(B([B])[B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 159268606?
The InChIKey is XCOSPSQEFQMCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3.B82/c1-16-4-6-17(7-5-16)11-12-2-3-13-9-15-10-14(13)8-12;1-43(2)64(44(3)4)74(63(41)42)79(73(61(37)38)62(39)40)82(80(75(65(45(5)6)46(7)8)66(47(9)10)48(11)12)76(67(49(13)14)50(15)16)68(51(17)18)52(19)20)81(77(69(53(21)22)54(23)24)70(55(25)26)56(27)28)78(71(57(29)30)58(31)32)72(59(33)34)60(35)36/h2-3,8,15H,4-7,9-11H2,1H3;.
What are the key properties of CID 159268606?
CID 159268606 has a molecular weight of 1117.93 g/mol, XLogP of -30.19, 41 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159268606 is sourced from PubChem (CID 159268606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).