[(1R,4R,6S,7R)-6-(but-1-en-2-ylamino)-7-(methylideneamino)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-ethyl-1-methylbenzimidazol-5-yl]methanone

C33H39N7O — CID 166764222

IUPAC[(1R,4R,6S,7R)-6-(but-1-en-2-ylamino)-7-(methylideneamino)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-ethyl-1-methylbenzimidazol-5-yl]methanone
SMILESC=N[C@@H]1[C@@H]2C[C@H](NC(=C)CC)[C@H]1N(C(=O)c1cc(CC)c3c(c1)nc(-c1cc4cccnc4n1CC1CC1)n3C)C2
InChIInChI=1S/C33H39N7O/c1-6-19(3)36-26-15-24-18-40(30(26)28(24)34-4)33(41)23-13-21(7-2)29-25(14-23)37-32(38(29)5)27-16-22-9-8-12-35-31(22)39(27)17-20-10-11-20/h8-9,12-14,16,20,24,26,28,30,36H,3-4,6-7,10-11,15,17-18H2,1-2,5H3/t24-,26+,28-,30-/m1/s1
InChIKeyULJJPZYLNQYFDN-OENSZVHPSA-N
MW549.72 g/mol
LogP5.36
Rot. Bonds9

About [(1R,4R,6S,7R)-6-(but-1-en-2-ylamino)-7-(methylideneamino)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-ethyl-1-methylbenzimidazol-5-yl]methanone

[(1R,4R,6S,7R)-6-(but-1-en-2-ylamino)-7-(methylideneamino)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-ethyl-1-methylbenzimidazol-5-yl]methanone (PubChem CID 166764222) has the molecular formula C33H39N7O and a molecular weight of 549.72 g/mol. Its IUPAC name is [(1R,4R,6S,7R)-6-(but-1-en-2-ylamino)-7-(methylideneamino)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-ethyl-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[(1R,4R,6S,7R)-6-(but-1-en-2-ylamino)-7-(methylideneamino)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-ethyl-1-methylbenzimidazol-5-yl]methanone
PubChem CID166764222
Molecular FormulaC33H39N7O
Molecular Weight549.72 g/mol
Exact Mass549.32
IUPAC Name[(1R,4R,6S,7R)-6-(but-1-en-2-ylamino)-7-(methylideneamino)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-ethyl-1-methylbenzimidazol-5-yl]methanone
SMILESC=N[C@@H]1[C@@H]2C[C@H](NC(=C)CC)[C@H]1N(C(=O)c1cc(CC)c3c(c1)nc(-c1cc4cccnc4n1CC1CC1)n3C)C2
InChIInChI=1S/C33H39N7O/c1-6-19(3)36-26-15-24-18-40(30(26)28(24)34-4)33(41)23-13-21(7-2)29-25(14-23)37-32(38(29)5)27-16-22-9-8-12-35-31(22)39(27)17-20-10-11-20/h8-9,12-14,16,20,24,26,28,30,36H,3-4,6-7,10-11,15,17-18H2,1-2,5H3/t24-,26+,28-,30-/m1/s1
InChIKeyULJJPZYLNQYFDN-OENSZVHPSA-N
XLogP5.36
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.72
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(1R,4R,6S,7R)-6-(but-1-en-2-ylamino)-7-(methylideneamino)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-ethyl-1-methylbenzimidazol-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4R,6S,7R)-6-(but-1-en-2-ylamino)-7-(methylideneamino)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-ethyl-1-methylbenzimidazol-5-yl]methanone?
The IUPAC name of [(1R,4R,6S,7R)-6-(but-1-en-2-ylamino)-7-(methylideneamino)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-ethyl-1-methylbenzimidazol-5-yl]methanone (CID 166764222) is [(1R,4R,6S,7R)-6-(but-1-en-2-ylamino)-7-(methylideneamino)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-ethyl-1-methylbenzimidazol-5-yl]methanone.
What is the SMILES notation for [(1R,4R,6S,7R)-6-(but-1-en-2-ylamino)-7-(methylideneamino)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-ethyl-1-methylbenzimidazol-5-yl]methanone?
The canonical SMILES for [(1R,4R,6S,7R)-6-(but-1-en-2-ylamino)-7-(methylideneamino)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-ethyl-1-methylbenzimidazol-5-yl]methanone is C=N[C@@H]1[C@@H]2C[C@H](NC(=C)CC)[C@H]1N(C(=O)c1cc(CC)c3c(c1)nc(-c1cc4cccnc4n1CC1CC1)n3C)C2.
What is the InChIKey of [(1R,4R,6S,7R)-6-(but-1-en-2-ylamino)-7-(methylideneamino)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-ethyl-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is ULJJPZYLNQYFDN-OENSZVHPSA-N. The full InChI is InChI=1S/C33H39N7O/c1-6-19(3)36-26-15-24-18-40(30(26)28(24)34-4)33(41)23-13-21(7-2)29-25(14-23)37-32(38(29)5)27-16-22-9-8-12-35-31(22)39(27)17-20-10-11-20/h8-9,12-14,16,20,24,26,28,30,36H,3-4,6-7,10-11,15,17-18H2,1-2,5H3/t24-,26+,28-,30-/m1/s1.
What are the key properties of [(1R,4R,6S,7R)-6-(but-1-en-2-ylamino)-7-(methylideneamino)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-ethyl-1-methylbenzimidazol-5-yl]methanone?
[(1R,4R,6S,7R)-6-(but-1-en-2-ylamino)-7-(methylideneamino)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-ethyl-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 549.72 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,6S,7R)-6-(but-1-en-2-ylamino)-7-(methylideneamino)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-ethyl-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 166764222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).