tert-butyl 7-[3-[2-(cyclopropylmethylamino)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C37H39N5O5S — CID 146275030

IUPACtert-butyl 7-[3-[2-(cyclopropylmethylamino)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccnc(NCC4CC4)c3)c3c(Oc4ccc5c(c4)CN(C(=O)OC(C)(C)C)CC5)ccnc32)cc1
InChIInChI=1S/C37H39N5O5S/c1-24-5-11-30(12-6-24)48(44,45)42-23-31(27-13-16-38-33(20-27)40-21-25-7-8-25)34-32(14-17-39-35(34)42)46-29-10-9-26-15-18-41(22-28(26)19-29)36(43)47-37(2,3)4/h5-6,9-14,16-17,19-20,23,25H,7-8,15,18,21-22H2,1-4H3,(H,38,40)
InChIKeyGMOPWYDJKMZZDU-UHFFFAOYSA-N
MW665.82 g/mol
LogP7.55
Rot. Bonds8

About tert-butyl 7-[3-[2-(cyclopropylmethylamino)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-[3-[2-(cyclopropylmethylamino)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 146275030) has the molecular formula C37H39N5O5S and a molecular weight of 665.82 g/mol. Its IUPAC name is tert-butyl 7-[3-[2-(cyclopropylmethylamino)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[3-[2-(cyclopropylmethylamino)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID146275030
Molecular FormulaC37H39N5O5S
Molecular Weight665.82 g/mol
Exact Mass665.27
IUPAC Nametert-butyl 7-[3-[2-(cyclopropylmethylamino)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccnc(NCC4CC4)c3)c3c(Oc4ccc5c(c4)CN(C(=O)OC(C)(C)C)CC5)ccnc32)cc1
InChIInChI=1S/C37H39N5O5S/c1-24-5-11-30(12-6-24)48(44,45)42-23-31(27-13-16-38-33(20-27)40-21-25-7-8-25)34-32(14-17-39-35(34)42)46-29-10-9-26-15-18-41(22-28(26)19-29)36(43)47-37(2,3)4/h5-6,9-14,16-17,19-20,23,25H,7-8,15,18,21-22H2,1-4H3,(H,38,40)
InChIKeyGMOPWYDJKMZZDU-UHFFFAOYSA-N
XLogP7.55
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.82
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 7-[3-[2-(cyclopropylmethylamino)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[3-[2-(cyclopropylmethylamino)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-[3-[2-(cyclopropylmethylamino)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 146275030) is tert-butyl 7-[3-[2-(cyclopropylmethylamino)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[3-[2-(cyclopropylmethylamino)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-[3-[2-(cyclopropylmethylamino)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1ccc(S(=O)(=O)n2cc(-c3ccnc(NCC4CC4)c3)c3c(Oc4ccc5c(c4)CN(C(=O)OC(C)(C)C)CC5)ccnc32)cc1.
What is the InChIKey of tert-butyl 7-[3-[2-(cyclopropylmethylamino)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is GMOPWYDJKMZZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N5O5S/c1-24-5-11-30(12-6-24)48(44,45)42-23-31(27-13-16-38-33(20-27)40-21-25-7-8-25)34-32(14-17-39-35(34)42)46-29-10-9-26-15-18-41(22-28(26)19-29)36(43)47-37(2,3)4/h5-6,9-14,16-17,19-20,23,25H,7-8,15,18,21-22H2,1-4H3,(H,38,40).
What are the key properties of tert-butyl 7-[3-[2-(cyclopropylmethylamino)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-[3-[2-(cyclopropylmethylamino)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 665.82 g/mol, XLogP of 7.55, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[3-[2-(cyclopropylmethylamino)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 146275030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).