27-methyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-24-oxo-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15(20),16,18,21,25(29),26-decaene-6-carbonitrile

C37H42N8O3 — CID 176823959

About 27-methyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-24-oxo-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15(20),16,18,21,25(29),26-decaene-6-carbonitrile

27-methyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-24-oxo-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15(20),16,18,21,25(29),26-decaene-6-carbonitrile (PubChem CID 176823959) has the molecular formula C37H42N8O3 and a molecular weight of 646.80 g/mol. Its IUPAC name is 27-methyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-24-oxo-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15(20),16,18,21,25(29),26-decaene-6-carbonitrile.

Molecular Properties

• Compound Name: 27-methyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-24-oxo-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15(20),16,18,21,25(29),26-decaene-6-carbonitrile
• PubChem CID: 176823959
• Molecular Formula: C37H42N8O3
• Molecular Weight: 646.80 g/mol
• Exact Mass: 646.34
• IUPAC Name: 27-methyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-24-oxo-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15(20),16,18,21,25(29),26-decaene-6-carbonitrile
• SMILES: Cc1cc2cc(n1)-c1cncc(C#N)c1OCCCCCn1c(nc3ccc(N4CCC5(CC4)CCN(C4COC4)CC5)cc31)NC2=O
• InChI: InChI=1S/C37H42N8O3/c1-25-17-26-18-32(40-25)30-22-39-21-27(20-38)34(30)48-16-4-2-3-11-45-33-19-28(5-6-31(33)41-36(45)42-35(26)46)43-12-7-37(8-13-43)9-14-44(15-10-37)29-23-47-24-29/h5-6,17-19,21-22,29H,2-4,7-16,23-24H2,1H3,(H,41,42,46)
• InChIKey: KLKZCJLVLMFZNS-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 121.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.80
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 27-methyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-24-oxo-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15(20),16,18,21,25(29),26-decaene-6-carbonitrile?

The IUPAC name of 27-methyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-24-oxo-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15(20),16,18,21,25(29),26-decaene-6-carbonitrile (CID 176823959) is 27-methyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-24-oxo-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15(20),16,18,21,25(29),26-decaene-6-carbonitrile.

What is the SMILES notation for 27-methyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-24-oxo-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15(20),16,18,21,25(29),26-decaene-6-carbonitrile?

The canonical SMILES for 27-methyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-24-oxo-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15(20),16,18,21,25(29),26-decaene-6-carbonitrile is Cc1cc2cc(n1)-c1cncc(C#N)c1OCCCCCn1c(nc3ccc(N4CCC5(CC4)CCN(C4COC4)CC5)cc31)NC2=O.

What is the InChIKey of 27-methyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-24-oxo-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15(20),16,18,21,25(29),26-decaene-6-carbonitrile?

The InChIKey is KLKZCJLVLMFZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N8O3/c1-25-17-26-18-32(40-25)30-22-39-21-27(20-38)34(30)48-16-4-2-3-11-45-33-19-28(5-6-31(33)41-36(45)42-35(26)46)43-12-7-37(8-13-43)9-14-44(15-10-37)29-23-47-24-29/h5-6,17-19,21-22,29H,2-4,7-16,23-24H2,1H3,(H,41,42,46).

What are the key properties of 27-methyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-24-oxo-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15(20),16,18,21,25(29),26-decaene-6-carbonitrile?

27-methyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-24-oxo-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15(20),16,18,21,25(29),26-decaene-6-carbonitrile has a molecular weight of 646.80 g/mol, XLogP of 5.57, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 27-methyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-24-oxo-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15(20),16,18,21,25(29),26-decaene-6-carbonitrile is sourced from PubChem (CID 176823959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).