[(3R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[cyclopropylmethyl-[2-(3-ethylimidazol-4-yl)ethyl]carbamoyl]piperazin-1-yl]-methylborinic acid

C31H39BBrClN6O2 — CID 58967263

IUPAC[(3R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[cyclopropylmethyl-[2-(3-ethylimidazol-4-yl)ethyl]carbamoyl]piperazin-1-yl]-methylborinic acid
SMILESCCn1cncc1CCN(CC1CC1)C(=O)[C@H]1CN(B(C)O)CCN1C1c2ccc(Cl)cc2CCc2cc(Br)cnc21
InChIInChI=1S/C31H39BBrClN6O2/c1-3-37-20-35-17-26(37)10-11-38(18-21-4-5-21)31(41)28-19-39(32(2)42)12-13-40(28)30-27-9-8-25(34)15-22(27)6-7-23-14-24(33)16-36-29(23)30/h8-9,14-17,20-21,28,30,42H,3-7,10-13,18-19H2,1-2H3/t28-,30?/m1/s1
InChIKeyRTMQPQSYKOXUMK-KFMIKNBQSA-N
MW653.86 g/mol
LogP4.48
Rot. Bonds9

About [(3R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[cyclopropylmethyl-[2-(3-ethylimidazol-4-yl)ethyl]carbamoyl]piperazin-1-yl]-methylborinic acid

[(3R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[cyclopropylmethyl-[2-(3-ethylimidazol-4-yl)ethyl]carbamoyl]piperazin-1-yl]-methylborinic acid (PubChem CID 58967263) has the molecular formula C31H39BBrClN6O2 and a molecular weight of 653.86 g/mol. Its IUPAC name is [(3R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[cyclopropylmethyl-[2-(3-ethylimidazol-4-yl)ethyl]carbamoyl]piperazin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[(3R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[cyclopropylmethyl-[2-(3-ethylimidazol-4-yl)ethyl]carbamoyl]piperazin-1-yl]-methylborinic acid
PubChem CID58967263
Molecular FormulaC31H39BBrClN6O2
Molecular Weight653.86 g/mol
Exact Mass652.21
IUPAC Name[(3R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[cyclopropylmethyl-[2-(3-ethylimidazol-4-yl)ethyl]carbamoyl]piperazin-1-yl]-methylborinic acid
SMILESCCn1cncc1CCN(CC1CC1)C(=O)[C@H]1CN(B(C)O)CCN1C1c2ccc(Cl)cc2CCc2cc(Br)cnc21
InChIInChI=1S/C31H39BBrClN6O2/c1-3-37-20-35-17-26(37)10-11-38(18-21-4-5-21)31(41)28-19-39(32(2)42)12-13-40(28)30-27-9-8-25(34)15-22(27)6-7-23-14-24(33)16-36-29(23)30/h8-9,14-17,20-21,28,30,42H,3-7,10-13,18-19H2,1-2H3/t28-,30?/m1/s1
InChIKeyRTMQPQSYKOXUMK-KFMIKNBQSA-N
XLogP4.48
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.86
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[cyclopropylmethyl-[2-(3-ethylimidazol-4-yl)ethyl]carbamoyl]piperazin-1-yl]-methylborinic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[cyclopropylmethyl-[2-(3-ethylimidazol-4-yl)ethyl]carbamoyl]piperazin-1-yl]-methylborinic acid?
The IUPAC name of [(3R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[cyclopropylmethyl-[2-(3-ethylimidazol-4-yl)ethyl]carbamoyl]piperazin-1-yl]-methylborinic acid (CID 58967263) is [(3R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[cyclopropylmethyl-[2-(3-ethylimidazol-4-yl)ethyl]carbamoyl]piperazin-1-yl]-methylborinic acid.
What is the SMILES notation for [(3R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[cyclopropylmethyl-[2-(3-ethylimidazol-4-yl)ethyl]carbamoyl]piperazin-1-yl]-methylborinic acid?
The canonical SMILES for [(3R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[cyclopropylmethyl-[2-(3-ethylimidazol-4-yl)ethyl]carbamoyl]piperazin-1-yl]-methylborinic acid is CCn1cncc1CCN(CC1CC1)C(=O)[C@H]1CN(B(C)O)CCN1C1c2ccc(Cl)cc2CCc2cc(Br)cnc21.
What is the InChIKey of [(3R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[cyclopropylmethyl-[2-(3-ethylimidazol-4-yl)ethyl]carbamoyl]piperazin-1-yl]-methylborinic acid?
The InChIKey is RTMQPQSYKOXUMK-KFMIKNBQSA-N. The full InChI is InChI=1S/C31H39BBrClN6O2/c1-3-37-20-35-17-26(37)10-11-38(18-21-4-5-21)31(41)28-19-39(32(2)42)12-13-40(28)30-27-9-8-25(34)15-22(27)6-7-23-14-24(33)16-36-29(23)30/h8-9,14-17,20-21,28,30,42H,3-7,10-13,18-19H2,1-2H3/t28-,30?/m1/s1.
What are the key properties of [(3R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[cyclopropylmethyl-[2-(3-ethylimidazol-4-yl)ethyl]carbamoyl]piperazin-1-yl]-methylborinic acid?
[(3R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[cyclopropylmethyl-[2-(3-ethylimidazol-4-yl)ethyl]carbamoyl]piperazin-1-yl]-methylborinic acid has a molecular weight of 653.86 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[cyclopropylmethyl-[2-(3-ethylimidazol-4-yl)ethyl]carbamoyl]piperazin-1-yl]-methylborinic acid is sourced from PubChem (CID 58967263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).