N-[(2S)-1-[[(1S,2S,6R,8S)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide

C27H29N5O5 — CID 167076962

About N-[(2S)-1-[[(1S,2S,6R,8S)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide

N-[(2S)-1-[[(1S,2S,6R,8S)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide (PubChem CID 167076962) has the molecular formula C27H29N5O5 and a molecular weight of 503.56 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S,2S,6R,8S)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(1S,2S,6R,8S)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
• PubChem CID: 167076962
• Molecular Formula: C27H29N5O5
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.22
• IUPAC Name: N-[(2S)-1-[[(1S,2S,6R,8S)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-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)C[C@@H]4CCC3[C@H]3C(=O)NC(=O)[C@@H]43)cc12
• InChI: InChI=1S/C27H29N5O5/c1-37-20-4-2-3-17-15(20)10-19(29-17)23(33)30-18(9-13-5-6-13)24(34)32-27(12-28)11-14-7-8-16(27)22-21(14)25(35)31-26(22)36/h2-4,10,13-14,16,18,21-22,29H,5-9,11H2,1H3,(H,30,33)(H,32,34)(H,31,35,36)/t14-,16?,18-,21-,22+,27+/m0/s1
• InChIKey: SWNZZEKMTZHUEK-HREYBEBUSA-N
• XLogP: 1.77
• TPSA: 153.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S,2S,6R,8S)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(1S,2S,6R,8S)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide (CID 167076962) is N-[(2S)-1-[[(1S,2S,6R,8S)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(1S,2S,6R,8S)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(1S,2S,6R,8S)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-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)C[C@@H]4CCC3[C@H]3C(=O)NC(=O)[C@@H]43)cc12.

What is the InChIKey of N-[(2S)-1-[[(1S,2S,6R,8S)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The InChIKey is SWNZZEKMTZHUEK-HREYBEBUSA-N. The full InChI is InChI=1S/C27H29N5O5/c1-37-20-4-2-3-17-15(20)10-19(29-17)23(33)30-18(9-13-5-6-13)24(34)32-27(12-28)11-14-7-8-16(27)22-21(14)25(35)31-26(22)36/h2-4,10,13-14,16,18,21-22,29H,5-9,11H2,1H3,(H,30,33)(H,32,34)(H,31,35,36)/t14-,16?,18-,21-,22+,27+/m0/s1.

What are the key properties of N-[(2S)-1-[[(1S,2S,6R,8S)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

N-[(2S)-1-[[(1S,2S,6R,8S)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 503.56 g/mol, XLogP of 1.77, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(1S,2S,6R,8S)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 167076962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).