tert-butyl (3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate

C39H48N8O5 — CID 86726161

IUPACtert-butyl (3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate
SMILESCOc1ncc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc1Nc1ccc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)cn1
InChIInChI=1S/C39H48N8O5/c1-24-22-44(37(50)52-38(2,3)4)12-13-45(24)27-8-9-33(41-21-27)43-30-16-26(20-42-35(30)51-7)28-10-11-40-34(29(28)23-48)47-15-14-46-31(36(47)49)17-25-18-39(5,6)19-32(25)46/h8-11,16-17,20-21,24,48H,12-15,18-19,22-23H2,1-7H3,(H,41,43)/t24-/m0/s1
InChIKeyGULJBJNYJJHKFX-DEOSSOPVSA-N
MW708.86 g/mol
LogP5.82
Rot. Bonds7

About tert-butyl (3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate (PubChem CID 86726161) has the molecular formula C39H48N8O5 and a molecular weight of 708.86 g/mol. Its IUPAC name is tert-butyl (3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate
PubChem CID86726161
Molecular FormulaC39H48N8O5
Molecular Weight708.86 g/mol
Exact Mass708.37
IUPAC Nametert-butyl (3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate
SMILESCOc1ncc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc1Nc1ccc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)cn1
InChIInChI=1S/C39H48N8O5/c1-24-22-44(37(50)52-38(2,3)4)12-13-45(24)27-8-9-33(41-21-27)43-30-16-26(20-42-35(30)51-7)28-10-11-40-34(29(28)23-48)47-15-14-46-31(36(47)49)17-25-18-39(5,6)19-32(25)46/h8-11,16-17,20-21,24,48H,12-15,18-19,22-23H2,1-7H3,(H,41,43)/t24-/m0/s1
InChIKeyGULJBJNYJJHKFX-DEOSSOPVSA-N
XLogP5.82
TPSA138.18 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.86
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate (CID 86726161) is tert-butyl (3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate is COc1ncc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc1Nc1ccc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)cn1.
What is the InChIKey of tert-butyl (3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is GULJBJNYJJHKFX-DEOSSOPVSA-N. The full InChI is InChI=1S/C39H48N8O5/c1-24-22-44(37(50)52-38(2,3)4)12-13-45(24)27-8-9-33(41-21-27)43-30-16-26(20-42-35(30)51-7)28-10-11-40-34(29(28)23-48)47-15-14-46-31(36(47)49)17-25-18-39(5,6)19-32(25)46/h8-11,16-17,20-21,24,48H,12-15,18-19,22-23H2,1-7H3,(H,41,43)/t24-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 708.86 g/mol, XLogP of 5.82, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 86726161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).