(1-propan-2-ylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(2-methoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate

C33H39ClN6O4 — CID 11169512

About (1-propan-2-ylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(2-methoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate

(1-propan-2-ylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(2-methoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate (PubChem CID 11169512) has the molecular formula C33H39ClN6O4 and a molecular weight of 619.17 g/mol. Its IUPAC name is (1-propan-2-ylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(2-methoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: (1-propan-2-ylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(2-methoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
• PubChem CID: 11169512
• Molecular Formula: C33H39ClN6O4
• Molecular Weight: 619.17 g/mol
• Exact Mass: 618.27
• IUPAC Name: (1-propan-2-ylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(2-methoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
• SMILES: COCC(=O)N[C@H](C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC3(C(C)C)CC3)CC2)c2ccc(Cl)cc21)c1cncn1C
• InChI: InChI=1S/C33H39ClN6O4/c1-21(2)33(9-10-33)44-32(42)40-14-12-39(13-15-40)31-24-8-7-23(34)17-25(24)26(16-22-6-5-11-36-29(22)31)30(37-28(41)19-43-4)27-18-35-20-38(27)3/h5-8,11,16-18,20-21,30-31H,9-10,12-15,19H2,1-4H3,(H,37,41)/t30-,31+/m1/s1
• InChIKey: JGTIADQMQIKVDM-JSOSNVBQSA-N
• XLogP: 4.86
• TPSA: 101.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.17
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1-propan-2-ylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(2-methoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?

The IUPAC name of (1-propan-2-ylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(2-methoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate (CID 11169512) is (1-propan-2-ylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(2-methoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for (1-propan-2-ylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(2-methoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?

The canonical SMILES for (1-propan-2-ylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(2-methoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate is COCC(=O)N[C@H](C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC3(C(C)C)CC3)CC2)c2ccc(Cl)cc21)c1cncn1C.

What is the InChIKey of (1-propan-2-ylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(2-methoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?

The InChIKey is JGTIADQMQIKVDM-JSOSNVBQSA-N. The full InChI is InChI=1S/C33H39ClN6O4/c1-21(2)33(9-10-33)44-32(42)40-14-12-39(13-15-40)31-24-8-7-23(34)17-25(24)26(16-22-6-5-11-36-29(22)31)30(37-28(41)19-43-4)27-18-35-20-38(27)3/h5-8,11,16-18,20-21,30-31H,9-10,12-15,19H2,1-4H3,(H,37,41)/t30-,31+/m1/s1.

What are the key properties of (1-propan-2-ylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(2-methoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?

(1-propan-2-ylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(2-methoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate has a molecular weight of 619.17 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1-propan-2-ylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(2-methoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 11169512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).