CID 91316834

C44H58B22N10O4 — CID 91316834

IUPAC—
SMILESCB(O)Nc1cc(CN2CCC(C(=O)N3CCC(n4c(-c5ccccn5)nc5ccccc54)CC3)CC2)ccn1.CB(O)Nc1cc(CN2CCC(C(C)=O)CC2)ccn1.[B]B([B])B([B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C30H36BN7O2.C14H22BN3O2.B20/c1-31(40)35-28-20-22(9-15-33-28)21-36-16-10-23(11-17-36)30(39)37-18-12-24(13-19-37)38-27-8-3-2-6-25(27)34-29(38)26-7-4-5-14-32-26;1-11(19)13-4-7-18(8-5-13)10-12-3-6-16-14(9-12)17-15(2)20;1-12(2)17(11)20(18(13(3)4)14(5)6)19(15(7)8)16(9)10/h2-9,14-15,20,23-24,40H,10-13,16-19,21H2,1H3,(H,33,35);3,6,9,13,20H,4-5,7-8,10H2,1-2H3,(H,16,17);
InChIKeyCZCIKWLQYHVIBI-UHFFFAOYSA-N
MW1028.88 g/mol
LogP-2.12
Rot. Bonds20

About CID 91316834

CID 91316834 (PubChem CID 91316834) has the molecular formula C44H58B22N10O4 and a molecular weight of 1028.88 g/mol.

Molecular Properties

Compound NameCID 91316834
PubChem CID91316834
Molecular FormulaC44H58B22N10O4
Molecular Weight1028.88 g/mol
Exact Mass1032.67
IUPAC Name—
SMILESCB(O)Nc1cc(CN2CCC(C(=O)N3CCC(n4c(-c5ccccn5)nc5ccccc54)CC3)CC2)ccn1.CB(O)Nc1cc(CN2CCC(C(C)=O)CC2)ccn1.[B]B([B])B([B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C30H36BN7O2.C14H22BN3O2.B20/c1-31(40)35-28-20-22(9-15-33-28)21-36-16-10-23(11-17-36)30(39)37-18-12-24(13-19-37)38-27-8-3-2-6-25(27)34-29(38)26-7-4-5-14-32-26;1-11(19)13-4-7-18(8-5-13)10-12-3-6-16-14(9-12)17-15(2)20;1-12(2)17(11)20(18(13(3)4)14(5)6)19(15(7)8)16(9)10/h2-9,14-15,20,23-24,40H,10-13,16-19,21H2,1H3,(H,33,35);3,6,9,13,20H,4-5,7-8,10H2,1-2H3,(H,16,17);
InChIKeyCZCIKWLQYHVIBI-UHFFFAOYSA-N
XLogP-2.12
TPSA164.87 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001028.88
LogP ≤ 5-2.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]-methylboronamidic acid
CID 21050283
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(5-methyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone
CID 71068471
[4-(5-methylsulfonyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone
CID 21050345
[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[1-(thiophen-3-ylmethyl)piperidin-4-yl]methanone
CID 21050324
[1-(furan-2-ylmethyl)piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 21050183
[4-(4-methanimidoyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone
CID 89345523
[5-(methoxymethyl)furan-2-yl]-[4-(2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone
CID 42479444
1-(1-propylpiperidin-4-yl)-2-pyridin-2-ylbenzimidazole
CID 56852643
tert-butyl N-[4-[[4-[4-[2-(3,4-difluorophenyl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate
CID 70885042
[1-(2,3-dihydrothiophen-2-ylmethyl)piperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone
CID 71068472
[4-[(2-aminopyrimidin-5-yl)methyl]piperazin-1-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 21050263
[4-(5-bromo-2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
CID 21050306

Frequently Asked Questions

What is the IUPAC name of CID 91316834?
The IUPAC name of CID 91316834 (CID 91316834) is not available.
What is the SMILES notation for CID 91316834?
The canonical SMILES for CID 91316834 is CB(O)Nc1cc(CN2CCC(C(=O)N3CCC(n4c(-c5ccccn5)nc5ccccc54)CC3)CC2)ccn1.CB(O)Nc1cc(CN2CCC(C(C)=O)CC2)ccn1.[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 91316834?
The InChIKey is CZCIKWLQYHVIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36BN7O2.C14H22BN3O2.B20/c1-31(40)35-28-20-22(9-15-33-28)21-36-16-10-23(11-17-36)30(39)37-18-12-24(13-19-37)38-27-8-3-2-6-25(27)34-29(38)26-7-4-5-14-32-26;1-11(19)13-4-7-18(8-5-13)10-12-3-6-16-14(9-12)17-15(2)20;1-12(2)17(11)20(18(13(3)4)14(5)6)19(15(7)8)16(9)10/h2-9,14-15,20,23-24,40H,10-13,16-19,21H2,1H3,(H,33,35);3,6,9,13,20H,4-5,7-8,10H2,1-2H3,(H,16,17);.
What are the key properties of CID 91316834?
CID 91316834 has a molecular weight of 1028.88 g/mol, XLogP of -2.12, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91316834 is sourced from PubChem (CID 91316834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).