methyl N-[(E)-4-[4-[[(2S,5S)-5-hydroxy-2-tricyclo[3.3.1.03,7]nonanyl]carbamoyl]-5-(4-iminobutan-2-ylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate

C24H36N6O4 — CID 163416854

About methyl N-[(E)-4-[4-[[(2S,5S)-5-hydroxy-2-tricyclo[3.3.1.03,7]nonanyl]carbamoyl]-5-(4-iminobutan-2-ylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate

methyl N-[(E)-4-[4-[[(2S,5S)-5-hydroxy-2-tricyclo[3.3.1.03,7]nonanyl]carbamoyl]-5-(4-iminobutan-2-ylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate (PubChem CID 163416854) has the molecular formula C24H36N6O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is methyl N-[(E)-4-[4-[[(2S,5S)-5-hydroxy-2-tricyclo[3.3.1.03,7]nonanyl]carbamoyl]-5-(4-iminobutan-2-ylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(E)-4-[4-[[(2S,5S)-5-hydroxy-2-tricyclo[3.3.1.03,7]nonanyl]carbamoyl]-5-(4-iminobutan-2-ylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
• PubChem CID: 163416854
• Molecular Formula: C24H36N6O4
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.28
• IUPAC Name: methyl N-[(E)-4-[4-[[(2S,5S)-5-hydroxy-2-tricyclo[3.3.1.03,7]nonanyl]carbamoyl]-5-(4-iminobutan-2-ylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
• SMILES: [H]/N=C/CC(C)Nc1c(C(=O)N[C@H]2C3CC4C[C@](O)(C3)CC42)cnn1/C=C/C(C)(C)NC(=O)OC
• InChI: InChI=1S/C24H36N6O4/c1-14(5-7-25)27-20-18(13-26-30(20)8-6-23(2,3)29-22(32)34-4)21(31)28-19-16-9-15-10-24(33,11-16)12-17(15)19/h6-8,13-17,19,25,27,33H,5,9-12H2,1-4H3,(H,28,31)(H,29,32)/b8-6+,25-7+/t14?,15?,16?,17?,19-,24-/m0/s1
• InChIKey: AFDKFTBSFLELJP-UCMPMQGISA-N
• XLogP: 2.61
• TPSA: 141.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-4-[4-[[(2S,5S)-5-hydroxy-2-tricyclo[3.3.1.03,7]nonanyl]carbamoyl]-5-(4-iminobutan-2-ylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?

The IUPAC name of methyl N-[(E)-4-[4-[[(2S,5S)-5-hydroxy-2-tricyclo[3.3.1.03,7]nonanyl]carbamoyl]-5-(4-iminobutan-2-ylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate (CID 163416854) is methyl N-[(E)-4-[4-[[(2S,5S)-5-hydroxy-2-tricyclo[3.3.1.03,7]nonanyl]carbamoyl]-5-(4-iminobutan-2-ylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate.

What is the SMILES notation for methyl N-[(E)-4-[4-[[(2S,5S)-5-hydroxy-2-tricyclo[3.3.1.03,7]nonanyl]carbamoyl]-5-(4-iminobutan-2-ylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?

The canonical SMILES for methyl N-[(E)-4-[4-[[(2S,5S)-5-hydroxy-2-tricyclo[3.3.1.03,7]nonanyl]carbamoyl]-5-(4-iminobutan-2-ylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate is [H]/N=C/CC(C)Nc1c(C(=O)N[C@H]2C3CC4C[C@](O)(C3)CC42)cnn1/C=C/C(C)(C)NC(=O)OC.

What is the InChIKey of methyl N-[(E)-4-[4-[[(2S,5S)-5-hydroxy-2-tricyclo[3.3.1.03,7]nonanyl]carbamoyl]-5-(4-iminobutan-2-ylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?

The InChIKey is AFDKFTBSFLELJP-UCMPMQGISA-N. The full InChI is InChI=1S/C24H36N6O4/c1-14(5-7-25)27-20-18(13-26-30(20)8-6-23(2,3)29-22(32)34-4)21(31)28-19-16-9-15-10-24(33,11-16)12-17(15)19/h6-8,13-17,19,25,27,33H,5,9-12H2,1-4H3,(H,28,31)(H,29,32)/b8-6+,25-7+/t14?,15?,16?,17?,19-,24-/m0/s1.

What are the key properties of methyl N-[(E)-4-[4-[[(2S,5S)-5-hydroxy-2-tricyclo[3.3.1.03,7]nonanyl]carbamoyl]-5-(4-iminobutan-2-ylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?

methyl N-[(E)-4-[4-[[(2S,5S)-5-hydroxy-2-tricyclo[3.3.1.03,7]nonanyl]carbamoyl]-5-(4-iminobutan-2-ylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate has a molecular weight of 472.59 g/mol, XLogP of 2.61, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(E)-4-[4-[[(2S,5S)-5-hydroxy-2-tricyclo[3.3.1.03,7]nonanyl]carbamoyl]-5-(4-iminobutan-2-ylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate is sourced from PubChem (CID 163416854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).