tert-butyl 3-[7-[4-(phenylcarbamoyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[7-[4-(phenylcarbamoyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidine-1-carboxylate;methanol

C59H62N8O7 — CID 159307891

IUPACtert-butyl 3-[7-[4-(phenylcarbamoyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[7-[4-(phenylcarbamoyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidine-1-carboxylate;methanol
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc(-c3ccc(C(=O)Nc4ccccc4)cc3)n3cnccc23)C1.CC(C)(C)OC(=O)N1CCC(c2cc(-c3ccc(C(=O)Nc4ccccc4)cc3)n3cnccc23)C1.CO
InChIInChI=1S/C29H30N4O3.C29H28N4O3.CH4O/c2*1-29(2,3)36-28(35)32-16-14-22(18-32)24-17-26(33-19-30-15-13-25(24)33)20-9-11-21(12-10-20)27(34)31-23-7-5-4-6-8-23;1-2/h4-13,15,17,19,22H,14,16,18H2,1-3H3,(H,31,34);4-15,17,19H,16,18H2,1-3H3,(H,31,34);2H,1H3
InChIKeyLCDOBYLOQUBPPV-UHFFFAOYSA-N
MW995.19 g/mol
LogP11.47
Rot. Bonds8

About tert-butyl 3-[7-[4-(phenylcarbamoyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[7-[4-(phenylcarbamoyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidine-1-carboxylate;methanol

tert-butyl 3-[7-[4-(phenylcarbamoyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[7-[4-(phenylcarbamoyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidine-1-carboxylate;methanol (PubChem CID 159307891) has the molecular formula C59H62N8O7 and a molecular weight of 995.19 g/mol. Its IUPAC name is tert-butyl 3-[7-[4-(phenylcarbamoyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[7-[4-(phenylcarbamoyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidine-1-carboxylate;methanol.

Molecular Properties

Compound Nametert-butyl 3-[7-[4-(phenylcarbamoyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[7-[4-(phenylcarbamoyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidine-1-carboxylate;methanol
PubChem CID159307891
Molecular FormulaC59H62N8O7
Molecular Weight995.19 g/mol
Exact Mass994.47
IUPAC Nametert-butyl 3-[7-[4-(phenylcarbamoyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[7-[4-(phenylcarbamoyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidine-1-carboxylate;methanol
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc(-c3ccc(C(=O)Nc4ccccc4)cc3)n3cnccc23)C1.CC(C)(C)OC(=O)N1CCC(c2cc(-c3ccc(C(=O)Nc4ccccc4)cc3)n3cnccc23)C1.CO
InChIInChI=1S/C29H30N4O3.C29H28N4O3.CH4O/c2*1-29(2,3)36-28(35)32-16-14-22(18-32)24-17-26(33-19-30-15-13-25(24)33)20-9-11-21(12-10-20)27(34)31-23-7-5-4-6-8-23;1-2/h4-13,15,17,19,22H,14,16,18H2,1-3H3,(H,31,34);4-15,17,19H,16,18H2,1-3H3,(H,31,34);2H,1H3
InChIKeyLCDOBYLOQUBPPV-UHFFFAOYSA-N
XLogP11.47
TPSA172.11 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500995.19
LogP ≤ 511.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 3-[7-[4-(phenylcarbamoyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[7-[4-(phenylcarbamoyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidine-1-carboxylate;methanol with MolForge

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Related Compounds

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tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
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tert-butyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-[4-(phenylcarbamoyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[7-[4-(phenylcarbamoyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidine-1-carboxylate;methanol?
The IUPAC name of tert-butyl 3-[7-[4-(phenylcarbamoyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[7-[4-(phenylcarbamoyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidine-1-carboxylate;methanol (CID 159307891) is tert-butyl 3-[7-[4-(phenylcarbamoyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[7-[4-(phenylcarbamoyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidine-1-carboxylate;methanol.
What is the SMILES notation for tert-butyl 3-[7-[4-(phenylcarbamoyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[7-[4-(phenylcarbamoyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidine-1-carboxylate;methanol?
The canonical SMILES for tert-butyl 3-[7-[4-(phenylcarbamoyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[7-[4-(phenylcarbamoyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidine-1-carboxylate;methanol is CC(C)(C)OC(=O)N1CC=C(c2cc(-c3ccc(C(=O)Nc4ccccc4)cc3)n3cnccc23)C1.CC(C)(C)OC(=O)N1CCC(c2cc(-c3ccc(C(=O)Nc4ccccc4)cc3)n3cnccc23)C1.CO.
What is the InChIKey of tert-butyl 3-[7-[4-(phenylcarbamoyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[7-[4-(phenylcarbamoyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidine-1-carboxylate;methanol?
The InChIKey is LCDOBYLOQUBPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3.C29H28N4O3.CH4O/c2*1-29(2,3)36-28(35)32-16-14-22(18-32)24-17-26(33-19-30-15-13-25(24)33)20-9-11-21(12-10-20)27(34)31-23-7-5-4-6-8-23;1-2/h4-13,15,17,19,22H,14,16,18H2,1-3H3,(H,31,34);4-15,17,19H,16,18H2,1-3H3,(H,31,34);2H,1H3.
What are the key properties of tert-butyl 3-[7-[4-(phenylcarbamoyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[7-[4-(phenylcarbamoyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidine-1-carboxylate;methanol?
tert-butyl 3-[7-[4-(phenylcarbamoyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[7-[4-(phenylcarbamoyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidine-1-carboxylate;methanol has a molecular weight of 995.19 g/mol, XLogP of 11.47, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-[4-(phenylcarbamoyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[7-[4-(phenylcarbamoyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidine-1-carboxylate;methanol is sourced from PubChem (CID 159307891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).