4-(1H-pyrrole-2-carbonyl)-N-[[(2S)-spiro[2.5]octan-2-yl]methyl]piperazine-1-carboxamide

C19H28N4O2 — CID 126426198

IUPAC4-(1H-pyrrole-2-carbonyl)-N-[[(2S)-spiro[2.5]octan-2-yl]methyl]piperazine-1-carboxamide
SMILESO=C(NC[C@H]1CC12CCCCC2)N1CCN(C(=O)c2ccc[nH]2)CC1
InChIInChI=1S/C19H28N4O2/c24-17(16-5-4-8-20-16)22-9-11-23(12-10-22)18(25)21-14-15-13-19(15)6-2-1-3-7-19/h4-5,8,15,20H,1-3,6-7,9-14H2,(H,21,25)/t15-/m1/s1
InChIKeyTYEKNJANCSIHEY-OAHLLOKOSA-N
MW344.46 g/mol
LogP2.45
Rot. Bonds3

About 4-(1H-pyrrole-2-carbonyl)-N-[[(2S)-spiro[2.5]octan-2-yl]methyl]piperazine-1-carboxamide

4-(1H-pyrrole-2-carbonyl)-N-[[(2S)-spiro[2.5]octan-2-yl]methyl]piperazine-1-carboxamide (PubChem CID 126426198) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 4-(1H-pyrrole-2-carbonyl)-N-[[(2S)-spiro[2.5]octan-2-yl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(1H-pyrrole-2-carbonyl)-N-[[(2S)-spiro[2.5]octan-2-yl]methyl]piperazine-1-carboxamide
PubChem CID126426198
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name4-(1H-pyrrole-2-carbonyl)-N-[[(2S)-spiro[2.5]octan-2-yl]methyl]piperazine-1-carboxamide
SMILESO=C(NC[C@H]1CC12CCCCC2)N1CCN(C(=O)c2ccc[nH]2)CC1
InChIInChI=1S/C19H28N4O2/c24-17(16-5-4-8-20-16)22-9-11-23(12-10-22)18(25)21-14-15-13-19(15)6-2-1-3-7-19/h4-5,8,15,20H,1-3,6-7,9-14H2,(H,21,25)/t15-/m1/s1
InChIKeyTYEKNJANCSIHEY-OAHLLOKOSA-N
XLogP2.45
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-pyrrole-2-carbonyl)-N-[[(2S)-spiro[2.5]octan-2-yl]methyl]piperazine-1-carboxamide?
The IUPAC name of 4-(1H-pyrrole-2-carbonyl)-N-[[(2S)-spiro[2.5]octan-2-yl]methyl]piperazine-1-carboxamide (CID 126426198) is 4-(1H-pyrrole-2-carbonyl)-N-[[(2S)-spiro[2.5]octan-2-yl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(1H-pyrrole-2-carbonyl)-N-[[(2S)-spiro[2.5]octan-2-yl]methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(1H-pyrrole-2-carbonyl)-N-[[(2S)-spiro[2.5]octan-2-yl]methyl]piperazine-1-carboxamide is O=C(NC[C@H]1CC12CCCCC2)N1CCN(C(=O)c2ccc[nH]2)CC1.
What is the InChIKey of 4-(1H-pyrrole-2-carbonyl)-N-[[(2S)-spiro[2.5]octan-2-yl]methyl]piperazine-1-carboxamide?
The InChIKey is TYEKNJANCSIHEY-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H28N4O2/c24-17(16-5-4-8-20-16)22-9-11-23(12-10-22)18(25)21-14-15-13-19(15)6-2-1-3-7-19/h4-5,8,15,20H,1-3,6-7,9-14H2,(H,21,25)/t15-/m1/s1.
What are the key properties of 4-(1H-pyrrole-2-carbonyl)-N-[[(2S)-spiro[2.5]octan-2-yl]methyl]piperazine-1-carboxamide?
4-(1H-pyrrole-2-carbonyl)-N-[[(2S)-spiro[2.5]octan-2-yl]methyl]piperazine-1-carboxamide has a molecular weight of 344.46 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-pyrrole-2-carbonyl)-N-[[(2S)-spiro[2.5]octan-2-yl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 126426198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).