2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-7-[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3H-1,3,2-benzoxazaborinin-4-one

C43H45BN6O4 — CID 75964967

IUPAC2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-7-[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3H-1,3,2-benzoxazaborinin-4-one
SMILESNCc1cccc(C2CCN(C(=O)C=Cc3ccc4c(c3)OB(c3cccc5[nH]c(C(=O)N6CCC(c7cccc(CN)c7)CC6)cc35)NC4=O)CC2)c1
InChIInChI=1S/C43H45BN6O4/c45-26-29-4-1-6-33(22-29)31-14-18-49(19-15-31)41(51)13-11-28-10-12-35-40(24-28)54-44(48-42(35)52)37-8-3-9-38-36(37)25-39(47-38)43(53)50-20-16-32(17-21-50)34-7-2-5-30(23-34)27-46/h1-13,22-25,31-32,47H,14-21,26-27,45-46H2,(H,48,52)
InChIKeyLQHACKROBXWIAU-UHFFFAOYSA-N
MW720.68 g/mol
LogP5.04
Rot. Bonds8

About 2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-7-[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3H-1,3,2-benzoxazaborinin-4-one

2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-7-[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3H-1,3,2-benzoxazaborinin-4-one (PubChem CID 75964967) has the molecular formula C43H45BN6O4 and a molecular weight of 720.68 g/mol. Its IUPAC name is 2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-7-[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3H-1,3,2-benzoxazaborinin-4-one.

Molecular Properties

Compound Name2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-7-[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3H-1,3,2-benzoxazaborinin-4-one
PubChem CID75964967
Molecular FormulaC43H45BN6O4
Molecular Weight720.68 g/mol
Exact Mass720.36
IUPAC Name2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-7-[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3H-1,3,2-benzoxazaborinin-4-one
SMILESNCc1cccc(C2CCN(C(=O)C=Cc3ccc4c(c3)OB(c3cccc5[nH]c(C(=O)N6CCC(c7cccc(CN)c7)CC6)cc35)NC4=O)CC2)c1
InChIInChI=1S/C43H45BN6O4/c45-26-29-4-1-6-33(22-29)31-14-18-49(19-15-31)41(51)13-11-28-10-12-35-40(24-28)54-44(48-42(35)52)37-8-3-9-38-36(37)25-39(47-38)43(53)50-20-16-32(17-21-50)34-7-2-5-30(23-34)27-46/h1-13,22-25,31-32,47H,14-21,26-27,45-46H2,(H,48,52)
InChIKeyLQHACKROBXWIAU-UHFFFAOYSA-N
XLogP5.04
TPSA146.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.68
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-7-[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3H-1,3,2-benzoxazaborinin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-7-[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3H-1,3,2-benzoxazaborinin-4-one?
The IUPAC name of 2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-7-[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3H-1,3,2-benzoxazaborinin-4-one (CID 75964967) is 2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-7-[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3H-1,3,2-benzoxazaborinin-4-one.
What is the SMILES notation for 2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-7-[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3H-1,3,2-benzoxazaborinin-4-one?
The canonical SMILES for 2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-7-[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3H-1,3,2-benzoxazaborinin-4-one is NCc1cccc(C2CCN(C(=O)C=Cc3ccc4c(c3)OB(c3cccc5[nH]c(C(=O)N6CCC(c7cccc(CN)c7)CC6)cc35)NC4=O)CC2)c1.
What is the InChIKey of 2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-7-[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3H-1,3,2-benzoxazaborinin-4-one?
The InChIKey is LQHACKROBXWIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45BN6O4/c45-26-29-4-1-6-33(22-29)31-14-18-49(19-15-31)41(51)13-11-28-10-12-35-40(24-28)54-44(48-42(35)52)37-8-3-9-38-36(37)25-39(47-38)43(53)50-20-16-32(17-21-50)34-7-2-5-30(23-34)27-46/h1-13,22-25,31-32,47H,14-21,26-27,45-46H2,(H,48,52).
What are the key properties of 2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-7-[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3H-1,3,2-benzoxazaborinin-4-one?
2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-7-[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3H-1,3,2-benzoxazaborinin-4-one has a molecular weight of 720.68 g/mol, XLogP of 5.04, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-7-[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3H-1,3,2-benzoxazaborinin-4-one is sourced from PubChem (CID 75964967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).