[2-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]amino]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone

C19H28N4O — CID 70744470

IUPAC[2-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]amino]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccnc(N[C@H]3CC[C@@H]4CCC[C@@H]43)c2)CC1
InChIInChI=1S/C19H28N4O/c1-22-9-11-23(12-10-22)19(24)15-7-8-20-18(13-15)21-17-6-5-14-3-2-4-16(14)17/h7-8,13-14,16-17H,2-6,9-12H2,1H3,(H,20,21)/t14-,16-,17-/m0/s1
InChIKeyYESHYNCMHYUYDT-XIRDDKMYSA-N
MW328.46 g/mol
LogP2.46
Rot. Bonds3

About [2-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]amino]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone

[2-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]amino]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 70744470) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is [2-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]amino]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]amino]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID70744470
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Name[2-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]amino]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccnc(N[C@H]3CC[C@@H]4CCC[C@@H]43)c2)CC1
InChIInChI=1S/C19H28N4O/c1-22-9-11-23(12-10-22)19(24)15-7-8-20-18(13-15)21-17-6-5-14-3-2-4-16(14)17/h7-8,13-14,16-17H,2-6,9-12H2,1H3,(H,20,21)/t14-,16-,17-/m0/s1
InChIKeyYESHYNCMHYUYDT-XIRDDKMYSA-N
XLogP2.46
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]amino]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Related Compounds

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CID 109166110
[2-(3-bromoanilino)-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109168528
(4-methylpiperazin-1-yl)-[2-(2,3,4-trifluoroanilino)-4-pyridinyl]methanone
CID 109168549
(2-methoxy-4-pyridinyl)-(4-methylpiperazin-1-yl)methanone
CID 110849835
(2-tert-butyl-4-pyridinyl)-(4-methylpiperazin-1-yl)methanone
CID 4731355
[2-(cyclopentylamino)-4-pyridinyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 109166108
[2-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-ylamino)-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 170504503
[2-[4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]-(3-methylpiperidin-1-yl)methanone
CID 109175747
N-cyclohexyl-4-(4-methylpiperazine-1-carbonyl)benzamide
CID 109044727
N-[[4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]acetamide
CID 112530383
[2-(cyclopentylamino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]amino]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]amino]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone (CID 70744470) is [2-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]amino]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]amino]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]amino]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccnc(N[C@H]3CC[C@@H]4CCC[C@@H]43)c2)CC1.
What is the InChIKey of [2-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]amino]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is YESHYNCMHYUYDT-XIRDDKMYSA-N. The full InChI is InChI=1S/C19H28N4O/c1-22-9-11-23(12-10-22)19(24)15-7-8-20-18(13-15)21-17-6-5-14-3-2-4-16(14)17/h7-8,13-14,16-17H,2-6,9-12H2,1H3,(H,20,21)/t14-,16-,17-/m0/s1.
What are the key properties of [2-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]amino]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
[2-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]amino]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 328.46 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]amino]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 70744470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).