N-[(2S)-1-[[(6S,8S)-8-cyano-5-oxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]amino]-3-cyclopropyl-1-hydroxypropan-2-yl]-4-methoxy-1H-indole-2-carboxamide

C26H31N5O4 — CID 166893447

About N-[(2S)-1-[[(6S,8S)-8-cyano-5-oxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]amino]-3-cyclopropyl-1-hydroxypropan-2-yl]-4-methoxy-1H-indole-2-carboxamide

N-[(2S)-1-[[(6S,8S)-8-cyano-5-oxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]amino]-3-cyclopropyl-1-hydroxypropan-2-yl]-4-methoxy-1H-indole-2-carboxamide (PubChem CID 166893447) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is N-[(2S)-1-[[(6S,8S)-8-cyano-5-oxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]amino]-3-cyclopropyl-1-hydroxypropan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(6S,8S)-8-cyano-5-oxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]amino]-3-cyclopropyl-1-hydroxypropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
• PubChem CID: 166893447
• Molecular Formula: C26H31N5O4
• Molecular Weight: 477.57 g/mol
• Exact Mass: 477.24
• IUPAC Name: N-[(2S)-1-[[(6S,8S)-8-cyano-5-oxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]amino]-3-cyclopropyl-1-hydroxypropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)N[C@@H](CC3CC3)C(O)N[C@@]3(C#N)CC4CC3[C@H]3C(=O)NCC43)cc12
• InChI: InChI=1S/C26H31N5O4/c1-35-21-4-2-3-18-15(21)9-20(29-18)23(32)30-19(7-13-5-6-13)24(33)31-26(12-27)10-14-8-17(26)22-16(14)11-28-25(22)34/h2-4,9,13-14,16-17,19,22,24,29,31,33H,5-8,10-11H2,1H3,(H,28,34)(H,30,32)/t14?,16?,17?,19-,22-,24?,26+/m0/s1
• InChIKey: CUVVOYFCGCBDID-YJDYOVNESA-N
• XLogP: 1.65
• TPSA: 139.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.57
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(6S,8S)-8-cyano-5-oxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]amino]-3-cyclopropyl-1-hydroxypropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(6S,8S)-8-cyano-5-oxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]amino]-3-cyclopropyl-1-hydroxypropan-2-yl]-4-methoxy-1H-indole-2-carboxamide (CID 166893447) is N-[(2S)-1-[[(6S,8S)-8-cyano-5-oxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]amino]-3-cyclopropyl-1-hydroxypropan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(6S,8S)-8-cyano-5-oxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]amino]-3-cyclopropyl-1-hydroxypropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(6S,8S)-8-cyano-5-oxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]amino]-3-cyclopropyl-1-hydroxypropan-2-yl]-4-methoxy-1H-indole-2-carboxamide is COc1cccc2[nH]c(C(=O)N[C@@H](CC3CC3)C(O)N[C@@]3(C#N)CC4CC3[C@H]3C(=O)NCC43)cc12.

What is the InChIKey of N-[(2S)-1-[[(6S,8S)-8-cyano-5-oxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]amino]-3-cyclopropyl-1-hydroxypropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The InChIKey is CUVVOYFCGCBDID-YJDYOVNESA-N. The full InChI is InChI=1S/C26H31N5O4/c1-35-21-4-2-3-18-15(21)9-20(29-18)23(32)30-19(7-13-5-6-13)24(33)31-26(12-27)10-14-8-17(26)22-16(14)11-28-25(22)34/h2-4,9,13-14,16-17,19,22,24,29,31,33H,5-8,10-11H2,1H3,(H,28,34)(H,30,32)/t14?,16?,17?,19-,22-,24?,26+/m0/s1.

What are the key properties of N-[(2S)-1-[[(6S,8S)-8-cyano-5-oxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]amino]-3-cyclopropyl-1-hydroxypropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

N-[(2S)-1-[[(6S,8S)-8-cyano-5-oxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]amino]-3-cyclopropyl-1-hydroxypropan-2-yl]-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 477.57 g/mol, XLogP of 1.65, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(6S,8S)-8-cyano-5-oxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]amino]-3-cyclopropyl-1-hydroxypropan-2-yl]-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 166893447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).