tert-butyl 3-[[(1R,2R)-2-[[2-(2,4-dimethoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]carbamoyl]cyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C30H38N6O5 — CID 167374788

IUPACtert-butyl 3-[[(1R,2R)-2-[[2-(2,4-dimethoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]carbamoyl]cyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCOc1ccnc(OC)c1-c1cc2cc(NC(=O)[C@@H]3C[C@H]3CN3CC4CC(C3)N4C(=O)OC(C)(C)C)ncc2n1C
InChIInChI=1S/C30H38N6O5/c1-30(2,3)41-29(38)36-19-12-20(36)16-35(15-19)14-18-9-21(18)27(37)33-25-11-17-10-22(34(4)23(17)13-32-25)26-24(39-5)7-8-31-28(26)40-6/h7-8,10-11,13,18-21H,9,12,14-16H2,1-6H3,(H,32,33,37)/t18-,19?,20?,21+/m0/s1
InChIKeyWOIRRPZQLSGOKK-GKYDQMIMSA-N
MW562.67 g/mol
LogP3.92
Rot. Bonds7

About tert-butyl 3-[[(1R,2R)-2-[[2-(2,4-dimethoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]carbamoyl]cyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 3-[[(1R,2R)-2-[[2-(2,4-dimethoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]carbamoyl]cyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 167374788) has the molecular formula C30H38N6O5 and a molecular weight of 562.67 g/mol. Its IUPAC name is tert-butyl 3-[[(1R,2R)-2-[[2-(2,4-dimethoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]carbamoyl]cyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(1R,2R)-2-[[2-(2,4-dimethoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]carbamoyl]cyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID167374788
Molecular FormulaC30H38N6O5
Molecular Weight562.67 g/mol
Exact Mass562.29
IUPAC Nametert-butyl 3-[[(1R,2R)-2-[[2-(2,4-dimethoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]carbamoyl]cyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCOc1ccnc(OC)c1-c1cc2cc(NC(=O)[C@@H]3C[C@H]3CN3CC4CC(C3)N4C(=O)OC(C)(C)C)ncc2n1C
InChIInChI=1S/C30H38N6O5/c1-30(2,3)41-29(38)36-19-12-20(36)16-35(15-19)14-18-9-21(18)27(37)33-25-11-17-10-22(34(4)23(17)13-32-25)26-24(39-5)7-8-31-28(26)40-6/h7-8,10-11,13,18-21H,9,12,14-16H2,1-6H3,(H,32,33,37)/t18-,19?,20?,21+/m0/s1
InChIKeyWOIRRPZQLSGOKK-GKYDQMIMSA-N
XLogP3.92
TPSA111.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.67
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[[(1R,2R)-2-[[2-(2,4-dimethoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]carbamoyl]cyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(1R,2R)-2-[[2-(2,4-dimethoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]carbamoyl]cyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of tert-butyl 3-[[(1R,2R)-2-[[2-(2,4-dimethoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]carbamoyl]cyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 167374788) is tert-butyl 3-[[(1R,2R)-2-[[2-(2,4-dimethoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]carbamoyl]cyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(1R,2R)-2-[[2-(2,4-dimethoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]carbamoyl]cyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for tert-butyl 3-[[(1R,2R)-2-[[2-(2,4-dimethoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]carbamoyl]cyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is COc1ccnc(OC)c1-c1cc2cc(NC(=O)[C@@H]3C[C@H]3CN3CC4CC(C3)N4C(=O)OC(C)(C)C)ncc2n1C.
What is the InChIKey of tert-butyl 3-[[(1R,2R)-2-[[2-(2,4-dimethoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]carbamoyl]cyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is WOIRRPZQLSGOKK-GKYDQMIMSA-N. The full InChI is InChI=1S/C30H38N6O5/c1-30(2,3)41-29(38)36-19-12-20(36)16-35(15-19)14-18-9-21(18)27(37)33-25-11-17-10-22(34(4)23(17)13-32-25)26-24(39-5)7-8-31-28(26)40-6/h7-8,10-11,13,18-21H,9,12,14-16H2,1-6H3,(H,32,33,37)/t18-,19?,20?,21+/m0/s1.
What are the key properties of tert-butyl 3-[[(1R,2R)-2-[[2-(2,4-dimethoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]carbamoyl]cyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
tert-butyl 3-[[(1R,2R)-2-[[2-(2,4-dimethoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]carbamoyl]cyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 562.67 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(1R,2R)-2-[[2-(2,4-dimethoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]carbamoyl]cyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 167374788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).