2-[(E)-amino-[(14E)-12-(1-hydroxypropan-2-ylimino)-3,5,10-trimethyl-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methoxy]acetonitrile

C25H31N9O3 — CID 172573510

About 2-[(E)-amino-[(14E)-12-(1-hydroxypropan-2-ylimino)-3,5,10-trimethyl-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methoxy]acetonitrile

2-[(E)-amino-[(14E)-12-(1-hydroxypropan-2-ylimino)-3,5,10-trimethyl-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methoxy]acetonitrile (PubChem CID 172573510) has the molecular formula C25H31N9O3 and a molecular weight of 505.58 g/mol. Its IUPAC name is 2-[(E)-amino-[(14E)-12-(1-hydroxypropan-2-ylimino)-3,5,10-trimethyl-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methoxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[(E)-amino-[(14E)-12-(1-hydroxypropan-2-ylimino)-3,5,10-trimethyl-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methoxy]acetonitrile
• PubChem CID: 172573510
• Molecular Formula: C25H31N9O3
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.25
• IUPAC Name: 2-[(E)-amino-[(14E)-12-(1-hydroxypropan-2-ylimino)-3,5,10-trimethyl-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methoxy]acetonitrile
• SMILES: Cc1nn(C)c2c1-c1cc3c(n[nH]c3cn1)/C=C\C(=C(\N)OCC#N)\C(=N\C(C)CO)CN(C)CCO2
• InChI: InChI=1S/C25H31N9O3/c1-15(14-35)29-22-13-33(3)8-10-37-25-23(16(2)32-34(25)4)20-11-18-19(30-31-21(18)12-28-20)6-5-17(22)24(27)36-9-7-26/h5-6,11-12,15,35H,8-10,13-14,27H2,1-4H3,(H,30,31)/b6-5-,24-17+,29-22+
• InChIKey: HFJGQMUAPTWQQF-RLAUXPQGSA-N
• XLogP: 1.54
• TPSA: 163.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-amino-[(14E)-12-(1-hydroxypropan-2-ylimino)-3,5,10-trimethyl-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methoxy]acetonitrile?

The IUPAC name of 2-[(E)-amino-[(14E)-12-(1-hydroxypropan-2-ylimino)-3,5,10-trimethyl-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methoxy]acetonitrile (CID 172573510) is 2-[(E)-amino-[(14E)-12-(1-hydroxypropan-2-ylimino)-3,5,10-trimethyl-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methoxy]acetonitrile.

What is the SMILES notation for 2-[(E)-amino-[(14E)-12-(1-hydroxypropan-2-ylimino)-3,5,10-trimethyl-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methoxy]acetonitrile?

The canonical SMILES for 2-[(E)-amino-[(14E)-12-(1-hydroxypropan-2-ylimino)-3,5,10-trimethyl-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methoxy]acetonitrile is Cc1nn(C)c2c1-c1cc3c(n[nH]c3cn1)/C=C\C(=C(\N)OCC#N)\C(=N\C(C)CO)CN(C)CCO2.

What is the InChIKey of 2-[(E)-amino-[(14E)-12-(1-hydroxypropan-2-ylimino)-3,5,10-trimethyl-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methoxy]acetonitrile?

The InChIKey is HFJGQMUAPTWQQF-RLAUXPQGSA-N. The full InChI is InChI=1S/C25H31N9O3/c1-15(14-35)29-22-13-33(3)8-10-37-25-23(16(2)32-34(25)4)20-11-18-19(30-31-21(18)12-28-20)6-5-17(22)24(27)36-9-7-26/h5-6,11-12,15,35H,8-10,13-14,27H2,1-4H3,(H,30,31)/b6-5-,24-17+,29-22+.

What are the key properties of 2-[(E)-amino-[(14E)-12-(1-hydroxypropan-2-ylimino)-3,5,10-trimethyl-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methoxy]acetonitrile?

2-[(E)-amino-[(14E)-12-(1-hydroxypropan-2-ylimino)-3,5,10-trimethyl-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methoxy]acetonitrile has a molecular weight of 505.58 g/mol, XLogP of 1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-amino-[(14E)-12-(1-hydroxypropan-2-ylimino)-3,5,10-trimethyl-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methoxy]acetonitrile is sourced from PubChem (CID 172573510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).