[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1-propan-2-ylpyrazol-4-yl)indol-2-yl]-3-methyl-1-benzofuran-6-yl]methanone

C34H37N5O2 — CID 156828849

IUPAC[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1-propan-2-ylpyrazol-4-yl)indol-2-yl]-3-methyl-1-benzofuran-6-yl]methanone
SMILESCc1c(-c2cc3ccc(-c4cnn(C(C)C)c4)cc3n2CC2CC2)oc2cc(C(=O)N3CC4CCC3[C@@H]4N)ccc12
InChIInChI=1S/C34H37N5O2/c1-19(2)39-18-26(15-36-39)22-6-7-23-13-30(37(29(23)12-22)16-21-4-5-21)33-20(3)27-10-8-24(14-31(27)41-33)34(40)38-17-25-9-11-28(38)32(25)35/h6-8,10,12-15,18-19,21,25,28,32H,4-5,9,11,16-17,35H2,1-3H3/t25?,28?,32-/m1/s1
InChIKeyHKCNTKQDYVGJOC-VFVRMCIJSA-N
MW547.70 g/mol
LogP6.78
Rot. Bonds6

About [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1-propan-2-ylpyrazol-4-yl)indol-2-yl]-3-methyl-1-benzofuran-6-yl]methanone

[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1-propan-2-ylpyrazol-4-yl)indol-2-yl]-3-methyl-1-benzofuran-6-yl]methanone (PubChem CID 156828849) has the molecular formula C34H37N5O2 and a molecular weight of 547.70 g/mol. Its IUPAC name is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1-propan-2-ylpyrazol-4-yl)indol-2-yl]-3-methyl-1-benzofuran-6-yl]methanone.

Molecular Properties

Compound Name[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1-propan-2-ylpyrazol-4-yl)indol-2-yl]-3-methyl-1-benzofuran-6-yl]methanone
PubChem CID156828849
Molecular FormulaC34H37N5O2
Molecular Weight547.70 g/mol
Exact Mass547.29
IUPAC Name[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1-propan-2-ylpyrazol-4-yl)indol-2-yl]-3-methyl-1-benzofuran-6-yl]methanone
SMILESCc1c(-c2cc3ccc(-c4cnn(C(C)C)c4)cc3n2CC2CC2)oc2cc(C(=O)N3CC4CCC3[C@@H]4N)ccc12
InChIInChI=1S/C34H37N5O2/c1-19(2)39-18-26(15-36-39)22-6-7-23-13-30(37(29(23)12-22)16-21-4-5-21)33-20(3)27-10-8-24(14-31(27)41-33)34(40)38-17-25-9-11-28(38)32(25)35/h6-8,10,12-15,18-19,21,25,28,32H,4-5,9,11,16-17,35H2,1-3H3/t25?,28?,32-/m1/s1
InChIKeyHKCNTKQDYVGJOC-VFVRMCIJSA-N
XLogP6.78
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1-propan-2-ylpyrazol-4-yl)indol-2-yl]-3-methyl-1-benzofuran-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1-propan-2-ylpyrazol-4-yl)indol-2-yl]-3-methyl-1-benzofuran-6-yl]methanone?
The IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1-propan-2-ylpyrazol-4-yl)indol-2-yl]-3-methyl-1-benzofuran-6-yl]methanone (CID 156828849) is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1-propan-2-ylpyrazol-4-yl)indol-2-yl]-3-methyl-1-benzofuran-6-yl]methanone.
What is the SMILES notation for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1-propan-2-ylpyrazol-4-yl)indol-2-yl]-3-methyl-1-benzofuran-6-yl]methanone?
The canonical SMILES for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1-propan-2-ylpyrazol-4-yl)indol-2-yl]-3-methyl-1-benzofuran-6-yl]methanone is Cc1c(-c2cc3ccc(-c4cnn(C(C)C)c4)cc3n2CC2CC2)oc2cc(C(=O)N3CC4CCC3[C@@H]4N)ccc12.
What is the InChIKey of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1-propan-2-ylpyrazol-4-yl)indol-2-yl]-3-methyl-1-benzofuran-6-yl]methanone?
The InChIKey is HKCNTKQDYVGJOC-VFVRMCIJSA-N. The full InChI is InChI=1S/C34H37N5O2/c1-19(2)39-18-26(15-36-39)22-6-7-23-13-30(37(29(23)12-22)16-21-4-5-21)33-20(3)27-10-8-24(14-31(27)41-33)34(40)38-17-25-9-11-28(38)32(25)35/h6-8,10,12-15,18-19,21,25,28,32H,4-5,9,11,16-17,35H2,1-3H3/t25?,28?,32-/m1/s1.
What are the key properties of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1-propan-2-ylpyrazol-4-yl)indol-2-yl]-3-methyl-1-benzofuran-6-yl]methanone?
[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1-propan-2-ylpyrazol-4-yl)indol-2-yl]-3-methyl-1-benzofuran-6-yl]methanone has a molecular weight of 547.70 g/mol, XLogP of 6.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1-propan-2-ylpyrazol-4-yl)indol-2-yl]-3-methyl-1-benzofuran-6-yl]methanone is sourced from PubChem (CID 156828849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).