(3aZ,6Z)-2,3,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulene;N-tert-butylformamide;ethane;2-ethyl-4-hydroxy-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentanamide;toluene

C44H75N5O3 — CID 142856343

About (3aZ,6Z)-2,3,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulene;N-tert-butylformamide;ethane;2-ethyl-4-hydroxy-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentanamide;toluene

(3aZ,6Z)-2,3,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulene;N-tert-butylformamide;ethane;2-ethyl-4-hydroxy-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentanamide;toluene (PubChem CID 142856343) has the molecular formula C44H75N5O3 and a molecular weight of 722.12 g/mol. Its IUPAC name is (3aZ,6Z)-2,3,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulene;N-tert-butylformamide;ethane;2-ethyl-4-hydroxy-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentanamide;toluene.

Molecular Properties

• Compound Name: (3aZ,6Z)-2,3,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulene;N-tert-butylformamide;ethane;2-ethyl-4-hydroxy-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentanamide;toluene
• PubChem CID: 142856343
• Molecular Formula: C44H75N5O3
• Molecular Weight: 722.12 g/mol
• Exact Mass: 721.59
• IUPAC Name: (3aZ,6Z)-2,3,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulene;N-tert-butylformamide;ethane;2-ethyl-4-hydroxy-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentanamide;toluene
• SMILES: C1=C\CCC2CCC/C2=C/C/1.CC.CC.CC(C)(C)NC=O.CCC(CC(O)CN1CCN(Cc2cccnc2)CC1)C(N)=O.Cc1ccccc1
• InChI: InChI=1S/C17H28N4O2.C11H16.C7H8.C5H11NO.2C2H6/c1-2-15(17(18)23)10-16(22)13-21-8-6-20(7-9-21)12-14-4-3-5-19-11-14;1-2-4-7-11-9-5-8-10(11)6-3-1;1-7-5-3-2-4-6-7;1-5(2,3)6-4-7;2*1-2/h3-5,11,15-16,22H,2,6-10,12-13H2,1H3,(H2,18,23);1-2,6,11H,3-5,7-9H2;2-6H,1H3;4H,1-3H3,(H,6,7);2*1-2H3/b;2-1-,10-6-
• InChIKey: DAQWVVNGXVFOHH-HUGUQBTOSA-N
• XLogP: 8.49
• TPSA: 111.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.12
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aZ,6Z)-2,3,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulene;N-tert-butylformamide;ethane;2-ethyl-4-hydroxy-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentanamide;toluene?

The IUPAC name of (3aZ,6Z)-2,3,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulene;N-tert-butylformamide;ethane;2-ethyl-4-hydroxy-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentanamide;toluene (CID 142856343) is (3aZ,6Z)-2,3,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulene;N-tert-butylformamide;ethane;2-ethyl-4-hydroxy-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentanamide;toluene.

What is the SMILES notation for (3aZ,6Z)-2,3,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulene;N-tert-butylformamide;ethane;2-ethyl-4-hydroxy-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentanamide;toluene?

The canonical SMILES for (3aZ,6Z)-2,3,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulene;N-tert-butylformamide;ethane;2-ethyl-4-hydroxy-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentanamide;toluene is C1=C\CCC2CCC/C2=C/C/1.CC.CC.CC(C)(C)NC=O.CCC(CC(O)CN1CCN(Cc2cccnc2)CC1)C(N)=O.Cc1ccccc1.

What is the InChIKey of (3aZ,6Z)-2,3,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulene;N-tert-butylformamide;ethane;2-ethyl-4-hydroxy-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentanamide;toluene?

The InChIKey is DAQWVVNGXVFOHH-HUGUQBTOSA-N. The full InChI is InChI=1S/C17H28N4O2.C11H16.C7H8.C5H11NO.2C2H6/c1-2-15(17(18)23)10-16(22)13-21-8-6-20(7-9-21)12-14-4-3-5-19-11-14;1-2-4-7-11-9-5-8-10(11)6-3-1;1-7-5-3-2-4-6-7;1-5(2,3)6-4-7;2*1-2/h3-5,11,15-16,22H,2,6-10,12-13H2,1H3,(H2,18,23);1-2,6,11H,3-5,7-9H2;2-6H,1H3;4H,1-3H3,(H,6,7);2*1-2H3/b;2-1-,10-6-;;;;.

What are the key properties of (3aZ,6Z)-2,3,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulene;N-tert-butylformamide;ethane;2-ethyl-4-hydroxy-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentanamide;toluene?

(3aZ,6Z)-2,3,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulene;N-tert-butylformamide;ethane;2-ethyl-4-hydroxy-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentanamide;toluene has a molecular weight of 722.12 g/mol, XLogP of 8.49, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aZ,6Z)-2,3,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulene;N-tert-butylformamide;ethane;2-ethyl-4-hydroxy-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentanamide;toluene is sourced from PubChem (CID 142856343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).