tert-butyl N-[6-fluoro-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate

C34H37FN8O5 — CID 77475188

IUPACtert-butyl N-[6-fluoro-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1nc(Oc3cnc4cccnc4c3)nc(N3CC4C(C3)C4NC(=O)OC(C)(C)C)c12
InChIInChI=1S/C34H37FN8O5/c1-33(2,3)47-31(44)39-26-20-15-43(16-21(20)26)29-25-19-11-17(35)12-24(42(7)32(45)48-34(4,5)6)27(19)38-28(25)40-30(41-29)46-18-13-23-22(37-14-18)9-8-10-36-23/h8-14,20-21,26H,15-16H2,1-7H3,(H,39,44)(H,38,40,41)
InChIKeyUFUHYHGHSZCCRH-UHFFFAOYSA-N
MW656.72 g/mol
LogP6.32
Rot. Bonds5

About tert-butyl N-[6-fluoro-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate

tert-butyl N-[6-fluoro-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate (PubChem CID 77475188) has the molecular formula C34H37FN8O5 and a molecular weight of 656.72 g/mol. Its IUPAC name is tert-butyl N-[6-fluoro-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[6-fluoro-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
PubChem CID77475188
Molecular FormulaC34H37FN8O5
Molecular Weight656.72 g/mol
Exact Mass656.29
IUPAC Nametert-butyl N-[6-fluoro-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1nc(Oc3cnc4cccnc4c3)nc(N3CC4C(C3)C4NC(=O)OC(C)(C)C)c12
InChIInChI=1S/C34H37FN8O5/c1-33(2,3)47-31(44)39-26-20-15-43(16-21(20)26)29-25-19-11-17(35)12-24(42(7)32(45)48-34(4,5)6)27(19)38-28(25)40-30(41-29)46-18-13-23-22(37-14-18)9-8-10-36-23/h8-14,20-21,26H,15-16H2,1-7H3,(H,39,44)(H,38,40,41)
InChIKeyUFUHYHGHSZCCRH-UHFFFAOYSA-N
XLogP6.32
TPSA147.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.72
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[6-fluoro-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate with MolForge

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Related Compounds

3-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine
CID 71718200
(1S,5R)-3-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine
CID 71563223
US10457677, Example 136
CID 134325535
US10457677, Example 144
CID 134325557
US10457677, Example 152
CID 134325570
[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1-methylpiperidin-4-yl)piperazin-1-yl]-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]methanone
CID 156018212
US10457677, Example 153
CID 134325550
US10894784, Example 65.01.01
CID 129245315
US10894784, Example 04.01
CID 129245637
US12447153, Example 167
CID 166543845
US12447153, Example 354
CID 166543853
US12447153, Example 450
CID 166543882

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-fluoro-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[6-fluoro-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate (CID 77475188) is tert-butyl N-[6-fluoro-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[6-fluoro-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[6-fluoro-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1nc(Oc3cnc4cccnc4c3)nc(N3CC4C(C3)C4NC(=O)OC(C)(C)C)c12.
What is the InChIKey of tert-butyl N-[6-fluoro-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?
The InChIKey is UFUHYHGHSZCCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN8O5/c1-33(2,3)47-31(44)39-26-20-15-43(16-21(20)26)29-25-19-11-17(35)12-24(42(7)32(45)48-34(4,5)6)27(19)38-28(25)40-30(41-29)46-18-13-23-22(37-14-18)9-8-10-36-23/h8-14,20-21,26H,15-16H2,1-7H3,(H,39,44)(H,38,40,41).
What are the key properties of tert-butyl N-[6-fluoro-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?
tert-butyl N-[6-fluoro-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate has a molecular weight of 656.72 g/mol, XLogP of 6.32, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-fluoro-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate is sourced from PubChem (CID 77475188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).