tert-butyl N-(2,2-dimethylpropyl)-N-[2-[[5-[6-fluoro-7-methoxy-4-(5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)quinolin-2-yl]-2-pyridinyl]-methylamino]ethyl]carbamate

C36H51FN6O3 — CID 177173583

IUPACtert-butyl N-(2,2-dimethylpropyl)-N-[2-[[5-[6-fluoro-7-methoxy-4-(5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)quinolin-2-yl]-2-pyridinyl]-methylamino]ethyl]carbamate
SMILESCOc1cc2nc(-c3ccc(N(C)CCN(CC(C)(C)C)C(=O)OC(C)(C)C)nc3)cc(N3CC4CCN(C)CC4C3)c2cc1F
InChIInChI=1S/C36H51FN6O3/c1-35(2,3)23-42(34(44)46-36(4,5)6)15-14-41(8)33-11-10-24(19-38-33)29-17-31(27-16-28(37)32(45-9)18-30(27)39-29)43-21-25-12-13-40(7)20-26(25)22-43/h10-11,16-19,25-26H,12-15,20-23H2,1-9H3
InChIKeyMWKLAOMFBRGDEK-UHFFFAOYSA-N
MW634.84 g/mol
LogP6.55
Rot. Bonds8

About tert-butyl N-(2,2-dimethylpropyl)-N-[2-[[5-[6-fluoro-7-methoxy-4-(5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)quinolin-2-yl]-2-pyridinyl]-methylamino]ethyl]carbamate

tert-butyl N-(2,2-dimethylpropyl)-N-[2-[[5-[6-fluoro-7-methoxy-4-(5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)quinolin-2-yl]-2-pyridinyl]-methylamino]ethyl]carbamate (PubChem CID 177173583) has the molecular formula C36H51FN6O3 and a molecular weight of 634.84 g/mol. Its IUPAC name is tert-butyl N-(2,2-dimethylpropyl)-N-[2-[[5-[6-fluoro-7-methoxy-4-(5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)quinolin-2-yl]-2-pyridinyl]-methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2,2-dimethylpropyl)-N-[2-[[5-[6-fluoro-7-methoxy-4-(5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)quinolin-2-yl]-2-pyridinyl]-methylamino]ethyl]carbamate
PubChem CID177173583
Molecular FormulaC36H51FN6O3
Molecular Weight634.84 g/mol
Exact Mass634.40
IUPAC Nametert-butyl N-(2,2-dimethylpropyl)-N-[2-[[5-[6-fluoro-7-methoxy-4-(5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)quinolin-2-yl]-2-pyridinyl]-methylamino]ethyl]carbamate
SMILESCOc1cc2nc(-c3ccc(N(C)CCN(CC(C)(C)C)C(=O)OC(C)(C)C)nc3)cc(N3CC4CCN(C)CC4C3)c2cc1F
InChIInChI=1S/C36H51FN6O3/c1-35(2,3)23-42(34(44)46-36(4,5)6)15-14-41(8)33-11-10-24(19-38-33)29-17-31(27-16-28(37)32(45-9)18-30(27)39-29)43-21-25-12-13-40(7)20-26(25)22-43/h10-11,16-19,25-26H,12-15,20-23H2,1-9H3
InChIKeyMWKLAOMFBRGDEK-UHFFFAOYSA-N
XLogP6.55
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.84
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-(2,2-dimethylpropyl)-N-[2-[[5-[6-fluoro-7-methoxy-4-(5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)quinolin-2-yl]-2-pyridinyl]-methylamino]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,2-dimethylpropyl)-N-[2-[[5-[6-fluoro-7-methoxy-4-(5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)quinolin-2-yl]-2-pyridinyl]-methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-(2,2-dimethylpropyl)-N-[2-[[5-[6-fluoro-7-methoxy-4-(5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)quinolin-2-yl]-2-pyridinyl]-methylamino]ethyl]carbamate (CID 177173583) is tert-butyl N-(2,2-dimethylpropyl)-N-[2-[[5-[6-fluoro-7-methoxy-4-(5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)quinolin-2-yl]-2-pyridinyl]-methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-(2,2-dimethylpropyl)-N-[2-[[5-[6-fluoro-7-methoxy-4-(5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)quinolin-2-yl]-2-pyridinyl]-methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-(2,2-dimethylpropyl)-N-[2-[[5-[6-fluoro-7-methoxy-4-(5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)quinolin-2-yl]-2-pyridinyl]-methylamino]ethyl]carbamate is COc1cc2nc(-c3ccc(N(C)CCN(CC(C)(C)C)C(=O)OC(C)(C)C)nc3)cc(N3CC4CCN(C)CC4C3)c2cc1F.
What is the InChIKey of tert-butyl N-(2,2-dimethylpropyl)-N-[2-[[5-[6-fluoro-7-methoxy-4-(5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)quinolin-2-yl]-2-pyridinyl]-methylamino]ethyl]carbamate?
The InChIKey is MWKLAOMFBRGDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51FN6O3/c1-35(2,3)23-42(34(44)46-36(4,5)6)15-14-41(8)33-11-10-24(19-38-33)29-17-31(27-16-28(37)32(45-9)18-30(27)39-29)43-21-25-12-13-40(7)20-26(25)22-43/h10-11,16-19,25-26H,12-15,20-23H2,1-9H3.
What are the key properties of tert-butyl N-(2,2-dimethylpropyl)-N-[2-[[5-[6-fluoro-7-methoxy-4-(5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)quinolin-2-yl]-2-pyridinyl]-methylamino]ethyl]carbamate?
tert-butyl N-(2,2-dimethylpropyl)-N-[2-[[5-[6-fluoro-7-methoxy-4-(5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)quinolin-2-yl]-2-pyridinyl]-methylamino]ethyl]carbamate has a molecular weight of 634.84 g/mol, XLogP of 6.55, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,2-dimethylpropyl)-N-[2-[[5-[6-fluoro-7-methoxy-4-(5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)quinolin-2-yl]-2-pyridinyl]-methylamino]ethyl]carbamate is sourced from PubChem (CID 177173583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).