1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]-N-(4-bromophenyl)piperidine-4-carboxamide

C30H39BrN8O3 — CID 134142015

IUPAC1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]-N-(4-bromophenyl)piperidine-4-carboxamide
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CCCN1CCC(C(=O)Nc3ccc(Br)cc3)CC1)c(=O)n2C
InChIInChI=1S/C30H39BrN8O3/c1-3-4-16-38-25-26(34-29(38)37-15-5-7-23(32)20-37)35(2)30(42)39(28(25)41)17-6-14-36-18-12-21(13-19-36)27(40)33-24-10-8-22(31)9-11-24/h8-11,21,23H,5-7,12-20,32H2,1-2H3,(H,33,40)/t23-/m1/s1
InChIKeyQQMWDGOSQJPGFB-HSZRJFAPSA-N
MW639.60 g/mol
LogP2.35
Rot. Bonds8

About 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]-N-(4-bromophenyl)piperidine-4-carboxamide

1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]-N-(4-bromophenyl)piperidine-4-carboxamide (PubChem CID 134142015) has the molecular formula C30H39BrN8O3 and a molecular weight of 639.60 g/mol. Its IUPAC name is 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]-N-(4-bromophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]-N-(4-bromophenyl)piperidine-4-carboxamide
PubChem CID134142015
Molecular FormulaC30H39BrN8O3
Molecular Weight639.60 g/mol
Exact Mass638.23
IUPAC Name1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]-N-(4-bromophenyl)piperidine-4-carboxamide
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CCCN1CCC(C(=O)Nc3ccc(Br)cc3)CC1)c(=O)n2C
InChIInChI=1S/C30H39BrN8O3/c1-3-4-16-38-25-26(34-29(38)37-15-5-7-23(32)20-37)35(2)30(42)39(28(25)41)17-6-14-36-18-12-21(13-19-36)27(40)33-24-10-8-22(31)9-11-24/h8-11,21,23H,5-7,12-20,32H2,1-2H3,(H,33,40)/t23-/m1/s1
InChIKeyQQMWDGOSQJPGFB-HSZRJFAPSA-N
XLogP2.35
TPSA123.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.60
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]-N-(4-bromophenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]-N-(4-bromophenyl)piperidine-4-carboxamide (CID 134142015) is 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]-N-(4-bromophenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]-N-(4-bromophenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]-N-(4-bromophenyl)piperidine-4-carboxamide is CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CCCN1CCC(C(=O)Nc3ccc(Br)cc3)CC1)c(=O)n2C.
What is the InChIKey of 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]-N-(4-bromophenyl)piperidine-4-carboxamide?
The InChIKey is QQMWDGOSQJPGFB-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H39BrN8O3/c1-3-4-16-38-25-26(34-29(38)37-15-5-7-23(32)20-37)35(2)30(42)39(28(25)41)17-6-14-36-18-12-21(13-19-36)27(40)33-24-10-8-22(31)9-11-24/h8-11,21,23H,5-7,12-20,32H2,1-2H3,(H,33,40)/t23-/m1/s1.
What are the key properties of 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]-N-(4-bromophenyl)piperidine-4-carboxamide?
1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]-N-(4-bromophenyl)piperidine-4-carboxamide has a molecular weight of 639.60 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]-N-(4-bromophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 134142015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).