1-[(1R,9R,10S)-18-(cyclopropylmethyl)-4,10-dihydroxy-5-methyl-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]-2-(4-methylpyrazol-1-yl)ethanone

C27H36N4O3 — CID 167423508

About 1-[(1R,9R,10S)-18-(cyclopropylmethyl)-4,10-dihydroxy-5-methyl-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]-2-(4-methylpyrazol-1-yl)ethanone

1-[(1R,9R,10S)-18-(cyclopropylmethyl)-4,10-dihydroxy-5-methyl-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]-2-(4-methylpyrazol-1-yl)ethanone (PubChem CID 167423508) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is 1-[(1R,9R,10S)-18-(cyclopropylmethyl)-4,10-dihydroxy-5-methyl-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]-2-(4-methylpyrazol-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[(1R,9R,10S)-18-(cyclopropylmethyl)-4,10-dihydroxy-5-methyl-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]-2-(4-methylpyrazol-1-yl)ethanone
• PubChem CID: 167423508
• Molecular Formula: C27H36N4O3
• Molecular Weight: 464.61 g/mol
• Exact Mass: 464.28
• IUPAC Name: 1-[(1R,9R,10S)-18-(cyclopropylmethyl)-4,10-dihydroxy-5-methyl-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]-2-(4-methylpyrazol-1-yl)ethanone
• SMILES: Cc1cnn(CC(=O)N2CC[C@]34CCN(CC5CC5)[C@H](Cc5cc(C)c(O)cc53)[C@]4(O)CC2)c1
• InChI: InChI=1S/C27H36N4O3/c1-18-14-28-31(15-18)17-25(33)29-8-5-26-6-9-30(16-20-3-4-20)24(27(26,34)7-10-29)12-21-11-19(2)23(32)13-22(21)26/h11,13-15,20,24,32,34H,3-10,12,16-17H2,1-2H3/t24-,26+,27-/m1/s1
• InChIKey: BPSCDKLUCPXXJC-FXVJXKIMSA-N
• XLogP: 2.54
• TPSA: 81.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.61
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,9R,10S)-18-(cyclopropylmethyl)-4,10-dihydroxy-5-methyl-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]-2-(4-methylpyrazol-1-yl)ethanone?

The IUPAC name of 1-[(1R,9R,10S)-18-(cyclopropylmethyl)-4,10-dihydroxy-5-methyl-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]-2-(4-methylpyrazol-1-yl)ethanone (CID 167423508) is 1-[(1R,9R,10S)-18-(cyclopropylmethyl)-4,10-dihydroxy-5-methyl-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]-2-(4-methylpyrazol-1-yl)ethanone.

What is the SMILES notation for 1-[(1R,9R,10S)-18-(cyclopropylmethyl)-4,10-dihydroxy-5-methyl-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]-2-(4-methylpyrazol-1-yl)ethanone?

The canonical SMILES for 1-[(1R,9R,10S)-18-(cyclopropylmethyl)-4,10-dihydroxy-5-methyl-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]-2-(4-methylpyrazol-1-yl)ethanone is Cc1cnn(CC(=O)N2CC[C@]34CCN(CC5CC5)[C@H](Cc5cc(C)c(O)cc53)[C@]4(O)CC2)c1.

What is the InChIKey of 1-[(1R,9R,10S)-18-(cyclopropylmethyl)-4,10-dihydroxy-5-methyl-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]-2-(4-methylpyrazol-1-yl)ethanone?

The InChIKey is BPSCDKLUCPXXJC-FXVJXKIMSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-18-14-28-31(15-18)17-25(33)29-8-5-26-6-9-30(16-20-3-4-20)24(27(26,34)7-10-29)12-21-11-19(2)23(32)13-22(21)26/h11,13-15,20,24,32,34H,3-10,12,16-17H2,1-2H3/t24-,26+,27-/m1/s1.

What are the key properties of 1-[(1R,9R,10S)-18-(cyclopropylmethyl)-4,10-dihydroxy-5-methyl-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]-2-(4-methylpyrazol-1-yl)ethanone?

1-[(1R,9R,10S)-18-(cyclopropylmethyl)-4,10-dihydroxy-5-methyl-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]-2-(4-methylpyrazol-1-yl)ethanone has a molecular weight of 464.61 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,9R,10S)-18-(cyclopropylmethyl)-4,10-dihydroxy-5-methyl-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]-2-(4-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 167423508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).