5,6,7,7a-tetrahydro-4H-pyrrolo[3,2-c]pyridine;2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]-1-(3,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)ethanone

C48H48N14O5 — CID 159348348

IUPAC5,6,7,7a-tetrahydro-4H-pyrrolo[3,2-c]pyridine;2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]-1-(3,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)ethanone
SMILESC1=NC2CCNCC2=C1.O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCC2=C(CC=N2)C1.O=C(O)Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1
InChIInChI=1S/C24H23N7O2.C17H15N5O3.C7H10N2/c32-22(31-8-6-20-17(14-31)5-7-25-20)11-21-29-30-23(33-21)18-12-26-24(27-13-18)28-19-9-15-3-1-2-4-16(15)10-19;23-15(24)7-14-21-22-16(25-14)12-8-18-17(19-9-12)20-13-5-10-3-1-2-4-11(10)6-13;1-4-9-7-2-3-8-5-6(1)7/h1-4,7,12-13,19H,5-6,8-11,14H2,(H,26,27,28);1-4,8-9,13H,5-7H2,(H,23,24)(H,18,19,20);1,4,7-8H,2-3,5H2
InChIKeyLGZYMSHFNMIRDE-UHFFFAOYSA-N
MW901.00 g/mol
LogP4.70
Rot. Bonds10

About 5,6,7,7a-tetrahydro-4H-pyrrolo[3,2-c]pyridine;2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]-1-(3,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)ethanone

5,6,7,7a-tetrahydro-4H-pyrrolo[3,2-c]pyridine;2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]-1-(3,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)ethanone (PubChem CID 159348348) has the molecular formula C48H48N14O5 and a molecular weight of 901.00 g/mol. Its IUPAC name is 5,6,7,7a-tetrahydro-4H-pyrrolo[3,2-c]pyridine;2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]-1-(3,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)ethanone.

Molecular Properties

Compound Name5,6,7,7a-tetrahydro-4H-pyrrolo[3,2-c]pyridine;2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]-1-(3,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)ethanone
PubChem CID159348348
Molecular FormulaC48H48N14O5
Molecular Weight901.00 g/mol
Exact Mass900.39
IUPAC Name5,6,7,7a-tetrahydro-4H-pyrrolo[3,2-c]pyridine;2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]-1-(3,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)ethanone
SMILESC1=NC2CCNCC2=C1.O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCC2=C(CC=N2)C1.O=C(O)Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1
InChIInChI=1S/C24H23N7O2.C17H15N5O3.C7H10N2/c32-22(31-8-6-20-17(14-31)5-7-25-20)11-21-29-30-23(33-21)18-12-26-24(27-13-18)28-19-9-15-3-1-2-4-16(15)10-19;23-15(24)7-14-21-22-16(25-14)12-8-18-17(19-9-12)20-13-5-10-3-1-2-4-11(10)6-13;1-4-9-7-2-3-8-5-6(1)7/h1-4,7,12-13,19H,5-6,8-11,14H2,(H,26,27,28);1-4,8-9,13H,5-7H2,(H,23,24)(H,18,19,20);1,4,7-8H,2-3,5H2
InChIKeyLGZYMSHFNMIRDE-UHFFFAOYSA-N
XLogP4.70
TPSA247.82 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.00
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze 5,6,7,7a-tetrahydro-4H-pyrrolo[3,2-c]pyridine;2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]-1-(3,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6,7,7a-tetrahydro-4H-pyrrolo[3,2-c]pyridine;2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]-1-(3,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)ethanone?
The IUPAC name of 5,6,7,7a-tetrahydro-4H-pyrrolo[3,2-c]pyridine;2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]-1-(3,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)ethanone (CID 159348348) is 5,6,7,7a-tetrahydro-4H-pyrrolo[3,2-c]pyridine;2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]-1-(3,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)ethanone.
What is the SMILES notation for 5,6,7,7a-tetrahydro-4H-pyrrolo[3,2-c]pyridine;2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]-1-(3,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)ethanone?
The canonical SMILES for 5,6,7,7a-tetrahydro-4H-pyrrolo[3,2-c]pyridine;2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]-1-(3,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)ethanone is C1=NC2CCNCC2=C1.O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCC2=C(CC=N2)C1.O=C(O)Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1.
What is the InChIKey of 5,6,7,7a-tetrahydro-4H-pyrrolo[3,2-c]pyridine;2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]-1-(3,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)ethanone?
The InChIKey is LGZYMSHFNMIRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O2.C17H15N5O3.C7H10N2/c32-22(31-8-6-20-17(14-31)5-7-25-20)11-21-29-30-23(33-21)18-12-26-24(27-13-18)28-19-9-15-3-1-2-4-16(15)10-19;23-15(24)7-14-21-22-16(25-14)12-8-18-17(19-9-12)20-13-5-10-3-1-2-4-11(10)6-13;1-4-9-7-2-3-8-5-6(1)7/h1-4,7,12-13,19H,5-6,8-11,14H2,(H,26,27,28);1-4,8-9,13H,5-7H2,(H,23,24)(H,18,19,20);1,4,7-8H,2-3,5H2.
What are the key properties of 5,6,7,7a-tetrahydro-4H-pyrrolo[3,2-c]pyridine;2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]-1-(3,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)ethanone?
5,6,7,7a-tetrahydro-4H-pyrrolo[3,2-c]pyridine;2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]-1-(3,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)ethanone has a molecular weight of 901.00 g/mol, XLogP of 4.70, 10 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,7a-tetrahydro-4H-pyrrolo[3,2-c]pyridine;2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]-1-(3,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)ethanone is sourced from PubChem (CID 159348348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).