(3S)-N-[(1-methylpyrrol-2-yl)methyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-3-carboxamide

C16H20N8O — CID 97265936

IUPAC(3S)-N-[(1-methylpyrrol-2-yl)methyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-3-carboxamide
SMILESCn1cccc1CNC(=O)[C@H]1CCCN(c2ccc3nnnn3n2)C1
InChIInChI=1S/C16H20N8O/c1-22-8-3-5-13(22)10-17-16(25)12-4-2-9-23(11-12)15-7-6-14-18-20-21-24(14)19-15/h3,5-8,12H,2,4,9-11H2,1H3,(H,17,25)/t12-/m0/s1
InChIKeyJCICFEWMIJCPPS-LBPRGKRZSA-N
MW340.39 g/mol
LogP0.39
Rot. Bonds4

About (3S)-N-[(1-methylpyrrol-2-yl)methyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-3-carboxamide

(3S)-N-[(1-methylpyrrol-2-yl)methyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-3-carboxamide (PubChem CID 97265936) has the molecular formula C16H20N8O and a molecular weight of 340.39 g/mol. Its IUPAC name is (3S)-N-[(1-methylpyrrol-2-yl)methyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1-methylpyrrol-2-yl)methyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-3-carboxamide
PubChem CID97265936
Molecular FormulaC16H20N8O
Molecular Weight340.39 g/mol
Exact Mass340.18
IUPAC Name(3S)-N-[(1-methylpyrrol-2-yl)methyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-3-carboxamide
SMILESCn1cccc1CNC(=O)[C@H]1CCCN(c2ccc3nnnn3n2)C1
InChIInChI=1S/C16H20N8O/c1-22-8-3-5-13(22)10-17-16(25)12-4-2-9-23(11-12)15-7-6-14-18-20-21-24(14)19-15/h3,5-8,12H,2,4,9-11H2,1H3,(H,17,25)/t12-/m0/s1
InChIKeyJCICFEWMIJCPPS-LBPRGKRZSA-N
XLogP0.39
TPSA93.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1-methylpyrrol-2-yl)methyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1-methylpyrrol-2-yl)methyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-3-carboxamide (CID 97265936) is (3S)-N-[(1-methylpyrrol-2-yl)methyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1-methylpyrrol-2-yl)methyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1-methylpyrrol-2-yl)methyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-3-carboxamide is Cn1cccc1CNC(=O)[C@H]1CCCN(c2ccc3nnnn3n2)C1.
What is the InChIKey of (3S)-N-[(1-methylpyrrol-2-yl)methyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-3-carboxamide?
The InChIKey is JCICFEWMIJCPPS-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N8O/c1-22-8-3-5-13(22)10-17-16(25)12-4-2-9-23(11-12)15-7-6-14-18-20-21-24(14)19-15/h3,5-8,12H,2,4,9-11H2,1H3,(H,17,25)/t12-/m0/s1.
What are the key properties of (3S)-N-[(1-methylpyrrol-2-yl)methyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-3-carboxamide?
(3S)-N-[(1-methylpyrrol-2-yl)methyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-3-carboxamide has a molecular weight of 340.39 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1-methylpyrrol-2-yl)methyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-3-carboxamide is sourced from PubChem (CID 97265936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).