(14S)-14-amino-14-(3-methylimidazol-4-yl)-7-oxa-19-azapentacyclo[13.6.2.12,6.19,13.018,22]pentacosa-1(22),2(25),3,5,9,11,13(24),15(23),16,18,20-undecaene-10,20-dicarbonitrile

C29H20N6O — CID 169292289

About (14S)-14-amino-14-(3-methylimidazol-4-yl)-7-oxa-19-azapentacyclo[13.6.2.12,6.19,13.018,22]pentacosa-1(22),2(25),3,5,9,11,13(24),15(23),16,18,20-undecaene-10,20-dicarbonitrile

(14S)-14-amino-14-(3-methylimidazol-4-yl)-7-oxa-19-azapentacyclo[13.6.2.12,6.19,13.018,22]pentacosa-1(22),2(25),3,5,9,11,13(24),15(23),16,18,20-undecaene-10,20-dicarbonitrile (PubChem CID 169292289) has the molecular formula C29H20N6O and a molecular weight of 468.52 g/mol. Its IUPAC name is (14S)-14-amino-14-(3-methylimidazol-4-yl)-7-oxa-19-azapentacyclo[13.6.2.12,6.19,13.018,22]pentacosa-1(22),2(25),3,5,9,11,13(24),15(23),16,18,20-undecaene-10,20-dicarbonitrile.

Molecular Properties

• Compound Name: (14S)-14-amino-14-(3-methylimidazol-4-yl)-7-oxa-19-azapentacyclo[13.6.2.12,6.19,13.018,22]pentacosa-1(22),2(25),3,5,9,11,13(24),15(23),16,18,20-undecaene-10,20-dicarbonitrile
• PubChem CID: 169292289
• Molecular Formula: C29H20N6O
• Molecular Weight: 468.52 g/mol
• Exact Mass: 468.17
• IUPAC Name: (14S)-14-amino-14-(3-methylimidazol-4-yl)-7-oxa-19-azapentacyclo[13.6.2.12,6.19,13.018,22]pentacosa-1(22),2(25),3,5,9,11,13(24),15(23),16,18,20-undecaene-10,20-dicarbonitrile
• SMILES: Cn1cncc1[C@@]1(N)c2ccc(C#N)c(c2)COc2cccc(c2)-c2cc(C#N)nc3ccc1cc23
• InChI: InChI=1S/C29H20N6O/c1-35-17-33-15-28(35)29(32)21-6-5-19(13-30)20(9-21)16-36-24-4-2-3-18(10-24)25-12-23(14-31)34-27-8-7-22(29)11-26(25)27/h2-12,15,17H,16,32H2,1H3/t29-/m1/s1
• InChIKey: GWKGWWBQKOIPNP-GDLZYMKVSA-N
• XLogP: 4.52
• TPSA: 113.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.52
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (14S)-14-amino-14-(3-methylimidazol-4-yl)-7-oxa-19-azapentacyclo[13.6.2.12,6.19,13.018,22]pentacosa-1(22),2(25),3,5,9,11,13(24),15(23),16,18,20-undecaene-10,20-dicarbonitrile?

The IUPAC name of (14S)-14-amino-14-(3-methylimidazol-4-yl)-7-oxa-19-azapentacyclo[13.6.2.12,6.19,13.018,22]pentacosa-1(22),2(25),3,5,9,11,13(24),15(23),16,18,20-undecaene-10,20-dicarbonitrile (CID 169292289) is (14S)-14-amino-14-(3-methylimidazol-4-yl)-7-oxa-19-azapentacyclo[13.6.2.12,6.19,13.018,22]pentacosa-1(22),2(25),3,5,9,11,13(24),15(23),16,18,20-undecaene-10,20-dicarbonitrile.

What is the SMILES notation for (14S)-14-amino-14-(3-methylimidazol-4-yl)-7-oxa-19-azapentacyclo[13.6.2.12,6.19,13.018,22]pentacosa-1(22),2(25),3,5,9,11,13(24),15(23),16,18,20-undecaene-10,20-dicarbonitrile?

The canonical SMILES for (14S)-14-amino-14-(3-methylimidazol-4-yl)-7-oxa-19-azapentacyclo[13.6.2.12,6.19,13.018,22]pentacosa-1(22),2(25),3,5,9,11,13(24),15(23),16,18,20-undecaene-10,20-dicarbonitrile is Cn1cncc1[C@@]1(N)c2ccc(C#N)c(c2)COc2cccc(c2)-c2cc(C#N)nc3ccc1cc23.

What is the InChIKey of (14S)-14-amino-14-(3-methylimidazol-4-yl)-7-oxa-19-azapentacyclo[13.6.2.12,6.19,13.018,22]pentacosa-1(22),2(25),3,5,9,11,13(24),15(23),16,18,20-undecaene-10,20-dicarbonitrile?

The InChIKey is GWKGWWBQKOIPNP-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H20N6O/c1-35-17-33-15-28(35)29(32)21-6-5-19(13-30)20(9-21)16-36-24-4-2-3-18(10-24)25-12-23(14-31)34-27-8-7-22(29)11-26(25)27/h2-12,15,17H,16,32H2,1H3/t29-/m1/s1.

What are the key properties of (14S)-14-amino-14-(3-methylimidazol-4-yl)-7-oxa-19-azapentacyclo[13.6.2.12,6.19,13.018,22]pentacosa-1(22),2(25),3,5,9,11,13(24),15(23),16,18,20-undecaene-10,20-dicarbonitrile?

(14S)-14-amino-14-(3-methylimidazol-4-yl)-7-oxa-19-azapentacyclo[13.6.2.12,6.19,13.018,22]pentacosa-1(22),2(25),3,5,9,11,13(24),15(23),16,18,20-undecaene-10,20-dicarbonitrile has a molecular weight of 468.52 g/mol, XLogP of 4.52, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (14S)-14-amino-14-(3-methylimidazol-4-yl)-7-oxa-19-azapentacyclo[13.6.2.12,6.19,13.018,22]pentacosa-1(22),2(25),3,5,9,11,13(24),15(23),16,18,20-undecaene-10,20-dicarbonitrile is sourced from PubChem (CID 169292289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).