2-[[(20E)-16-(1-hydroxypropan-2-yl)-3,5-dimethyl-7-oxa-4,5,13,16,17,23,24,27-octazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),17,20,22,25,28-nonaen-18-yl]oxy]acetonitrile

C27H31N9O3 — CID 172572872

About 2-[[(20E)-16-(1-hydroxypropan-2-yl)-3,5-dimethyl-7-oxa-4,5,13,16,17,23,24,27-octazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),17,20,22,25,28-nonaen-18-yl]oxy]acetonitrile

2-[[(20E)-16-(1-hydroxypropan-2-yl)-3,5-dimethyl-7-oxa-4,5,13,16,17,23,24,27-octazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),17,20,22,25,28-nonaen-18-yl]oxy]acetonitrile (PubChem CID 172572872) has the molecular formula C27H31N9O3 and a molecular weight of 529.61 g/mol. Its IUPAC name is 2-[[(20E)-16-(1-hydroxypropan-2-yl)-3,5-dimethyl-7-oxa-4,5,13,16,17,23,24,27-octazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),17,20,22,25,28-nonaen-18-yl]oxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[[(20E)-16-(1-hydroxypropan-2-yl)-3,5-dimethyl-7-oxa-4,5,13,16,17,23,24,27-octazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),17,20,22,25,28-nonaen-18-yl]oxy]acetonitrile
• PubChem CID: 172572872
• Molecular Formula: C27H31N9O3
• Molecular Weight: 529.61 g/mol
• Exact Mass: 529.25
• IUPAC Name: 2-[[(20E)-16-(1-hydroxypropan-2-yl)-3,5-dimethyl-7-oxa-4,5,13,16,17,23,24,27-octazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),17,20,22,25,28-nonaen-18-yl]oxy]acetonitrile
• SMILES: Cc1nn(C)c2c1-c1cc3c(n[nH]c3cn1)/C=C/c1c(OCC#N)nn(C(C)CO)c1CN1CCCC1CO2
• InChI: InChI=1S/C27H31N9O3/c1-16(14-37)36-24-13-35-9-4-5-18(35)15-39-27-25(17(2)32-34(27)3)22-11-20-21(30-31-23(20)12-29-22)7-6-19(24)26(33-36)38-10-8-28/h6-7,11-12,16,18,37H,4-5,9-10,13-15H2,1-3H3,(H,30,31)/b7-6+
• InChIKey: YHTUXSZGFDVLPQ-VOTSOKGWSA-N
• XLogP: 2.85
• TPSA: 142.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.61
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[(20E)-16-(1-hydroxypropan-2-yl)-3,5-dimethyl-7-oxa-4,5,13,16,17,23,24,27-octazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),17,20,22,25,28-nonaen-18-yl]oxy]acetonitrile?

The IUPAC name of 2-[[(20E)-16-(1-hydroxypropan-2-yl)-3,5-dimethyl-7-oxa-4,5,13,16,17,23,24,27-octazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),17,20,22,25,28-nonaen-18-yl]oxy]acetonitrile (CID 172572872) is 2-[[(20E)-16-(1-hydroxypropan-2-yl)-3,5-dimethyl-7-oxa-4,5,13,16,17,23,24,27-octazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),17,20,22,25,28-nonaen-18-yl]oxy]acetonitrile.

What is the SMILES notation for 2-[[(20E)-16-(1-hydroxypropan-2-yl)-3,5-dimethyl-7-oxa-4,5,13,16,17,23,24,27-octazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),17,20,22,25,28-nonaen-18-yl]oxy]acetonitrile?

The canonical SMILES for 2-[[(20E)-16-(1-hydroxypropan-2-yl)-3,5-dimethyl-7-oxa-4,5,13,16,17,23,24,27-octazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),17,20,22,25,28-nonaen-18-yl]oxy]acetonitrile is Cc1nn(C)c2c1-c1cc3c(n[nH]c3cn1)/C=C/c1c(OCC#N)nn(C(C)CO)c1CN1CCCC1CO2.

What is the InChIKey of 2-[[(20E)-16-(1-hydroxypropan-2-yl)-3,5-dimethyl-7-oxa-4,5,13,16,17,23,24,27-octazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),17,20,22,25,28-nonaen-18-yl]oxy]acetonitrile?

The InChIKey is YHTUXSZGFDVLPQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C27H31N9O3/c1-16(14-37)36-24-13-35-9-4-5-18(35)15-39-27-25(17(2)32-34(27)3)22-11-20-21(30-31-23(20)12-29-22)7-6-19(24)26(33-36)38-10-8-28/h6-7,11-12,16,18,37H,4-5,9-10,13-15H2,1-3H3,(H,30,31)/b7-6+.

What are the key properties of 2-[[(20E)-16-(1-hydroxypropan-2-yl)-3,5-dimethyl-7-oxa-4,5,13,16,17,23,24,27-octazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),17,20,22,25,28-nonaen-18-yl]oxy]acetonitrile?

2-[[(20E)-16-(1-hydroxypropan-2-yl)-3,5-dimethyl-7-oxa-4,5,13,16,17,23,24,27-octazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),17,20,22,25,28-nonaen-18-yl]oxy]acetonitrile has a molecular weight of 529.61 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(20E)-16-(1-hydroxypropan-2-yl)-3,5-dimethyl-7-oxa-4,5,13,16,17,23,24,27-octazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),17,20,22,25,28-nonaen-18-yl]oxy]acetonitrile is sourced from PubChem (CID 172572872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).