2-[(10S,14S)-18-cyclopropyl-24-methoxy-16,19-dioxo-2,9-dioxa-12,15,18-triazatetracyclo[20.2.2.13,7.010,14]heptacosa-1(24),3,5,7(27),22,25-hexaen-12-yl]-4,6-dimethylpyridine-3-carbonitrile

C34H37N5O5 — CID 131927154

About 2-[(10S,14S)-18-cyclopropyl-24-methoxy-16,19-dioxo-2,9-dioxa-12,15,18-triazatetracyclo[20.2.2.13,7.010,14]heptacosa-1(24),3,5,7(27),22,25-hexaen-12-yl]-4,6-dimethylpyridine-3-carbonitrile

2-[(10S,14S)-18-cyclopropyl-24-methoxy-16,19-dioxo-2,9-dioxa-12,15,18-triazatetracyclo[20.2.2.13,7.010,14]heptacosa-1(24),3,5,7(27),22,25-hexaen-12-yl]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 131927154) has the molecular formula C34H37N5O5 and a molecular weight of 595.70 g/mol. Its IUPAC name is 2-[(10S,14S)-18-cyclopropyl-24-methoxy-16,19-dioxo-2,9-dioxa-12,15,18-triazatetracyclo[20.2.2.13,7.010,14]heptacosa-1(24),3,5,7(27),22,25-hexaen-12-yl]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[(10S,14S)-18-cyclopropyl-24-methoxy-16,19-dioxo-2,9-dioxa-12,15,18-triazatetracyclo[20.2.2.13,7.010,14]heptacosa-1(24),3,5,7(27),22,25-hexaen-12-yl]-4,6-dimethylpyridine-3-carbonitrile
• PubChem CID: 131927154
• Molecular Formula: C34H37N5O5
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.28
• IUPAC Name: 2-[(10S,14S)-18-cyclopropyl-24-methoxy-16,19-dioxo-2,9-dioxa-12,15,18-triazatetracyclo[20.2.2.13,7.010,14]heptacosa-1(24),3,5,7(27),22,25-hexaen-12-yl]-4,6-dimethylpyridine-3-carbonitrile
• SMILES: COc1cc2ccc1Oc1cccc(c1)CO[C@H]1CN(c3nc(C)cc(C)c3C#N)C[C@@H]1NC(=O)CN(C1CC1)C(=O)CC2
• InChI: InChI=1S/C34H37N5O5/c1-21-13-22(2)36-34(27(21)16-35)38-17-28-31(18-38)43-20-24-5-4-6-26(14-24)44-29-11-7-23(15-30(29)42-3)8-12-33(41)39(25-9-10-25)19-32(40)37-28/h4-7,11,13-15,25,28,31H,8-10,12,17-20H2,1-3H3,(H,37,40)/t28-,31-/m0/s1
• InChIKey: NKZRZZAYQAWLGN-IZEXYCQBSA-N
• XLogP: 4.20
• TPSA: 117.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.70
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(10S,14S)-18-cyclopropyl-24-methoxy-16,19-dioxo-2,9-dioxa-12,15,18-triazatetracyclo[20.2.2.13,7.010,14]heptacosa-1(24),3,5,7(27),22,25-hexaen-12-yl]-4,6-dimethylpyridine-3-carbonitrile?

The IUPAC name of 2-[(10S,14S)-18-cyclopropyl-24-methoxy-16,19-dioxo-2,9-dioxa-12,15,18-triazatetracyclo[20.2.2.13,7.010,14]heptacosa-1(24),3,5,7(27),22,25-hexaen-12-yl]-4,6-dimethylpyridine-3-carbonitrile (CID 131927154) is 2-[(10S,14S)-18-cyclopropyl-24-methoxy-16,19-dioxo-2,9-dioxa-12,15,18-triazatetracyclo[20.2.2.13,7.010,14]heptacosa-1(24),3,5,7(27),22,25-hexaen-12-yl]-4,6-dimethylpyridine-3-carbonitrile.

What is the SMILES notation for 2-[(10S,14S)-18-cyclopropyl-24-methoxy-16,19-dioxo-2,9-dioxa-12,15,18-triazatetracyclo[20.2.2.13,7.010,14]heptacosa-1(24),3,5,7(27),22,25-hexaen-12-yl]-4,6-dimethylpyridine-3-carbonitrile?

The canonical SMILES for 2-[(10S,14S)-18-cyclopropyl-24-methoxy-16,19-dioxo-2,9-dioxa-12,15,18-triazatetracyclo[20.2.2.13,7.010,14]heptacosa-1(24),3,5,7(27),22,25-hexaen-12-yl]-4,6-dimethylpyridine-3-carbonitrile is COc1cc2ccc1Oc1cccc(c1)CO[C@H]1CN(c3nc(C)cc(C)c3C#N)C[C@@H]1NC(=O)CN(C1CC1)C(=O)CC2.

What is the InChIKey of 2-[(10S,14S)-18-cyclopropyl-24-methoxy-16,19-dioxo-2,9-dioxa-12,15,18-triazatetracyclo[20.2.2.13,7.010,14]heptacosa-1(24),3,5,7(27),22,25-hexaen-12-yl]-4,6-dimethylpyridine-3-carbonitrile?

The InChIKey is NKZRZZAYQAWLGN-IZEXYCQBSA-N. The full InChI is InChI=1S/C34H37N5O5/c1-21-13-22(2)36-34(27(21)16-35)38-17-28-31(18-38)43-20-24-5-4-6-26(14-24)44-29-11-7-23(15-30(29)42-3)8-12-33(41)39(25-9-10-25)19-32(40)37-28/h4-7,11,13-15,25,28,31H,8-10,12,17-20H2,1-3H3,(H,37,40)/t28-,31-/m0/s1.

What are the key properties of 2-[(10S,14S)-18-cyclopropyl-24-methoxy-16,19-dioxo-2,9-dioxa-12,15,18-triazatetracyclo[20.2.2.13,7.010,14]heptacosa-1(24),3,5,7(27),22,25-hexaen-12-yl]-4,6-dimethylpyridine-3-carbonitrile?

2-[(10S,14S)-18-cyclopropyl-24-methoxy-16,19-dioxo-2,9-dioxa-12,15,18-triazatetracyclo[20.2.2.13,7.010,14]heptacosa-1(24),3,5,7(27),22,25-hexaen-12-yl]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 595.70 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(10S,14S)-18-cyclopropyl-24-methoxy-16,19-dioxo-2,9-dioxa-12,15,18-triazatetracyclo[20.2.2.13,7.010,14]heptacosa-1(24),3,5,7(27),22,25-hexaen-12-yl]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 131927154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).